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 1jmj_1_B DATA FIRST_RESID 94 DATA SEQUENCE ILQLFHGKSR IQRLNILNAK FAFNLYRVLK DQVNTFDNIF IAPVGISTAM DATA SEQUENCE GMISLGLKGE THEQVHSILH FKDFVNASSK YEITTIHNLF RKLTHRLFRR DATA SEQUENCE NFGYTLRSVN DLYIQKQFPI LLDFKTKVRE YYFAEAQIAD FSDPAFISKT DATA SEQUENCE NNHIMKLTKG LIKDALENID PATQMMILNC IYFKGSWVNK FPVEMTHNHN DATA SEQUENCE FRLNEREVVK VSMMQTKGNF LAANDQELDC DILQLEYVGG ISMLIVVPHK DATA SEQUENCE MSGMKTLEAQ LTPRVVERWQ KSMTNRTREV LLPKFKLEKN YNLVESLKLM DATA SEQUENCE GIRMLFDKNG NMAGISDQRI AIDLFKHQGT ITVNEEGTQA TTVTTVGFMP DATA SEQUENCE LSTQVRFTVD RPFLFLIYEH RTSCLLFMGR VANPSRS 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 94 I HA 0.000 nan 4.170 nan 0.000 0.288 94 I C 0.000 176.045 176.117 -0.120 0.000 1.063 94 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 94 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 95 L N 4.136 125.237 121.223 -0.203 0.000 2.843 95 L HA 0.238 4.578 4.340 -0.000 0.000 0.234 95 L C 1.074 177.838 176.870 -0.177 0.000 1.264 95 L CA -0.143 54.492 54.840 -0.341 0.000 1.052 95 L CB 0.525 42.059 42.059 -0.874 0.000 1.372 95 L HN 0.429 nan 8.230 nan 0.000 0.466 96 Q N 0.177 119.957 119.800 -0.033 0.000 2.432 96 Q HA -0.008 4.332 4.340 -0.000 0.000 0.205 96 Q C 1.589 177.673 176.000 0.139 0.000 0.945 96 Q CA 0.907 56.740 55.803 0.051 0.000 0.924 96 Q CB 0.078 28.827 28.738 0.018 0.000 1.016 96 Q HN 0.602 nan 8.270 nan 0.000 0.503 97 L N -0.089 121.233 121.223 0.164 0.000 2.046 97 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 97 L C 2.115 179.207 176.870 0.371 0.000 1.077 97 L CA 1.113 56.098 54.840 0.242 0.000 0.747 97 L CB -0.581 41.643 42.059 0.274 0.000 0.896 97 L HN 0.033 nan 8.230 nan 0.000 0.432 98 F N -1.058 118.942 119.950 0.083 0.000 2.192 98 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 98 F C 1.742 177.597 175.800 0.091 0.000 1.079 98 F CA 0.400 58.452 58.000 0.087 0.000 1.303 98 F CB -1.314 37.732 39.000 0.077 0.000 1.024 98 F HN 0.125 nan 8.300 nan 0.000 0.494 99 H N 0.552 119.751 119.070 0.215 0.000 3.187 99 H HA 0.199 4.755 4.556 -0.000 0.000 0.286 99 H C 1.481 176.857 175.328 0.080 0.000 0.944 99 H CA 0.960 57.076 56.048 0.115 0.000 1.429 99 H CB 0.125 29.930 29.762 0.072 0.000 1.483 99 H HN 0.460 nan 8.280 nan 0.000 0.555 100 G N 5.234 114.088 108.800 0.090 0.000 2.299 100 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.237 100 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.237 100 G C 0.235 175.167 174.900 0.054 0.000 1.027 100 G CA 0.207 45.376 45.100 0.114 0.000 0.619 100 G HN 0.560 nan 8.290 nan 0.000 0.513 101 K N 1.907 122.335 120.400 0.048 0.000 2.258 101 K HA 0.529 4.849 4.320 -0.000 0.000 0.264 101 K C 1.093 177.673 176.600 -0.034 0.000 1.007 101 K CA 0.420 56.701 56.287 -0.010 0.000 0.941 101 K CB 1.186 33.648 32.500 -0.064 0.000 0.966 101 K HN 0.719 nan 8.250 nan 0.000 0.480 102 S N 0.556 116.227 115.700 -0.047 0.000 2.634 102 S HA 0.187 4.657 4.470 -0.000 0.000 0.261 102 S C 1.256 175.812 174.600 -0.072 0.000 1.271 102 S CA -0.536 57.638 58.200 -0.044 0.000 0.985 102 S CB 1.239 64.413 63.200 -0.043 0.000 0.968 102 S HN 0.667 nan 8.310 nan 0.000 0.568 103 R N -0.683 119.786 120.500 -0.051 0.000 2.092 103 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 103 R C 2.123 178.326 176.300 -0.162 0.000 1.119 103 R CA 1.292 57.352 56.100 -0.066 0.000 0.970 103 R CB -0.530 29.745 30.300 -0.042 0.000 0.864 103 R HN 0.733 nan 8.270 nan 0.000 0.440 104 I N 1.341 121.806 120.570 -0.174 0.000 2.315 104 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 104 I C 1.841 177.821 176.117 -0.228 0.000 1.117 104 I CA 1.604 62.761 61.300 -0.237 0.000 1.404 104 I CB -0.156 37.734 38.000 -0.184 0.000 1.071 104 I HN 0.249 nan 8.210 nan 0.000 0.419 105 Q N -0.023 119.676 119.800 -0.168 0.000 2.084 105 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 105 Q C 2.360 178.226 176.000 -0.223 0.000 0.978 105 Q CA 1.666 57.379 55.803 -0.150 0.000 0.844 105 Q CB -0.259 28.415 28.738 -0.106 0.000 0.898 105 Q HN 0.525 nan 8.270 nan 0.000 0.426 106 R N 0.199 120.497 120.500 -0.337 0.000 2.096 106 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 106 R C 2.298 178.429 176.300 -0.282 0.000 1.127 106 R CA 1.040 56.755 56.100 -0.641 0.000 0.968 106 R CB -0.385 29.364 30.300 -0.918 0.000 0.861 106 R HN 0.175 nan 8.270 nan 0.000 0.440 107 L N 1.385 122.419 121.223 -0.315 0.000 2.056 107 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 107 L C 1.445 178.142 176.870 -0.288 0.000 1.078 107 L CA 1.765 56.266 54.840 -0.566 0.000 0.749 107 L CB -0.433 41.015 42.059 -1.018 0.000 0.901 107 L HN 0.059 nan 8.230 nan 0.000 0.433 108 N N -0.272 118.290 118.700 -0.229 0.000 2.453 108 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 108 N C 1.846 177.344 175.510 -0.020 0.000 1.041 108 N CA 1.265 54.253 53.050 -0.104 0.000 0.900 108 N CB -0.106 38.339 38.487 -0.070 0.000 0.961 108 N HN 0.464 nan 8.380 nan 0.000 0.443 109 I N 0.091 120.649 120.570 -0.020 0.000 2.333 109 I HA -0.160 4.010 4.170 -0.000 0.000 0.246 109 I C 1.640 177.805 176.117 0.080 0.000 1.106 109 I CA 0.504 61.839 61.300 0.057 0.000 1.411 109 I CB 0.077 38.136 38.000 0.099 0.000 1.082 109 I HN 0.032 nan 8.210 nan 0.000 0.420 110 L N 0.505 121.800 121.223 0.120 0.000 2.141 110 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 110 L C 2.181 179.102 176.870 0.084 0.000 1.094 110 L CA 1.554 56.474 54.840 0.132 0.000 0.763 110 L CB -1.726 40.492 42.059 0.265 0.000 0.908 110 L HN 0.309 nan 8.230 nan 0.000 0.437 111 N N 0.409 119.147 118.700 0.063 0.000 2.120 111 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 111 N C 1.872 177.393 175.510 0.019 0.000 1.024 111 N CA 1.555 54.661 53.050 0.092 0.000 0.852 111 N CB 0.010 38.544 38.487 0.079 0.000 1.003 111 N HN 0.301 nan 8.380 nan 0.000 0.424 112 A N 1.147 123.905 122.820 -0.104 0.000 1.930 112 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 112 A C 2.185 179.398 177.584 -0.619 0.000 1.175 112 A CA 1.437 53.234 52.037 -0.399 0.000 0.627 112 A CB -0.434 18.438 19.000 -0.214 0.000 0.815 112 A HN 0.301 nan 8.150 nan 0.000 0.443 113 K N -1.259 118.993 120.400 -0.248 0.000 2.057 113 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 113 K C 1.806 178.332 176.600 -0.122 0.000 1.049 113 K CA 1.809 57.984 56.287 -0.186 0.000 0.931 113 K CB -0.364 31.977 32.500 -0.264 0.000 0.714 113 K HN 0.430 nan 8.250 nan 0.000 0.440 114 F N 1.328 121.226 119.950 -0.086 0.000 2.134 114 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 114 F C 1.951 177.701 175.800 -0.084 0.000 1.097 114 F CA 1.390 59.442 58.000 0.086 0.000 1.264 114 F CB -0.725 38.299 39.000 0.039 0.000 1.001 114 F HN 0.084 nan 8.300 nan 0.000 0.479 115 A N 0.599 123.139 122.820 -0.468 0.000 1.892 115 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 115 A C 2.076 179.424 177.584 -0.393 0.000 1.188 115 A CA 2.100 53.788 52.037 -0.583 0.000 0.631 115 A CB -1.593 17.085 19.000 -0.537 0.000 0.822 115 A HN 0.440 nan 8.150 nan 0.000 0.447 116 F N 0.616 120.475 119.950 -0.151 0.000 2.234 116 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 116 F C 2.203 177.965 175.800 -0.065 0.000 1.087 116 F CA 0.866 58.815 58.000 -0.085 0.000 1.340 116 F CB -0.955 38.001 39.000 -0.074 0.000 1.031 116 F HN 0.219 nan 8.300 nan 0.000 0.500 117 N N 0.288 118.999 118.700 0.019 0.000 2.171 117 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 117 N C 2.195 177.618 175.510 -0.145 0.000 1.021 117 N CA 0.600 53.640 53.050 -0.016 0.000 0.854 117 N CB -0.651 37.860 38.487 0.041 0.000 0.994 117 N HN 0.178 nan 8.380 nan 0.000 0.426 118 L N 0.258 121.253 121.223 -0.381 0.000 2.083 118 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 118 L C 2.026 178.730 176.870 -0.276 0.000 1.083 118 L CA 1.570 56.139 54.840 -0.452 0.000 0.752 118 L CB -0.868 40.690 42.059 -0.834 0.000 0.899 118 L HN 0.139 nan 8.230 nan 0.000 0.433 119 Y N 1.075 121.217 120.300 -0.263 0.000 2.114 119 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 119 Y C 2.880 178.698 175.900 -0.137 0.000 1.143 119 Y CA 2.165 60.159 58.100 -0.176 0.000 1.135 119 Y CB -0.260 38.162 38.460 -0.063 0.000 0.980 119 Y HN 0.074 nan 8.280 nan 0.000 0.499 120 R N -0.313 120.205 120.500 0.031 0.000 2.119 120 R HA -0.188 4.152 4.340 -0.000 0.000 0.246 120 R C 2.180 178.387 176.300 -0.155 0.000 1.146 120 R CA 1.997 58.079 56.100 -0.030 0.000 0.962 120 R CB -0.839 29.479 30.300 0.030 0.000 0.863 120 R HN 0.353 nan 8.270 nan 0.000 0.442 121 V N 0.171 119.984 119.914 -0.168 0.000 2.379 121 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 121 V C 2.019 177.967 176.094 -0.244 0.000 1.044 121 V CA 1.444 63.638 62.300 -0.177 0.000 1.036 121 V CB -0.444 31.285 31.823 -0.157 0.000 0.664 121 V HN 0.271 nan 8.190 nan 0.000 0.453 122 L N 1.393 122.412 121.223 -0.340 0.000 2.093 122 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 122 L C 2.525 179.144 176.870 -0.418 0.000 1.085 122 L CA 2.206 56.801 54.840 -0.409 0.000 0.755 122 L CB -0.856 40.886 42.059 -0.528 0.000 0.904 122 L HN 0.517 nan 8.230 nan 0.000 0.435 123 K N -1.811 118.274 120.400 -0.524 0.000 2.209 123 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 123 K C 1.128 177.574 176.600 -0.255 0.000 1.048 123 K CA 1.644 57.663 56.287 -0.446 0.000 0.940 123 K CB -0.484 31.701 32.500 -0.525 0.000 0.729 123 K HN 0.259 nan 8.250 nan 0.000 0.451 124 D N 1.101 121.374 120.400 -0.212 0.000 2.349 124 D HA -0.040 4.600 4.640 -0.000 0.000 0.224 124 D C 1.047 177.270 176.300 -0.129 0.000 1.029 124 D CA 0.680 54.595 54.000 -0.142 0.000 0.879 124 D CB 0.362 41.096 40.800 -0.111 0.000 0.906 124 D HN 0.452 nan 8.370 nan 0.000 0.528 125 Q N 0.069 119.777 119.800 -0.154 0.000 2.282 125 Q HA 0.122 4.462 4.340 -0.000 0.000 0.206 125 Q C 0.471 176.408 176.000 -0.105 0.000 0.878 125 Q CA -0.065 55.667 55.803 -0.120 0.000 0.944 125 Q CB 1.340 30.001 28.738 -0.129 0.000 1.100 125 Q HN 0.145 nan 8.270 nan 0.000 0.509 126 V N -3.461 116.372 119.914 -0.134 0.000 3.158 126 V HA 0.515 4.635 4.120 -0.000 0.000 0.311 126 V C -0.595 175.379 176.094 -0.201 0.000 1.181 126 V CA -1.415 60.803 62.300 -0.138 0.000 1.054 126 V CB 1.834 33.591 31.823 -0.110 0.000 1.085 126 V HN -0.033 nan 8.190 nan 0.000 0.446 127 N N 0.967 119.473 118.700 -0.324 0.000 2.525 127 N HA 0.231 4.971 4.740 -0.000 0.000 0.271 127 N C 1.108 176.346 175.510 -0.452 0.000 1.194 127 N CA 0.357 53.095 53.050 -0.521 0.000 0.964 127 N CB 1.570 39.342 38.487 -1.192 0.000 1.126 127 N HN 0.891 nan 8.380 nan 0.000 0.452 128 T N 0.770 115.165 114.554 -0.265 0.000 2.849 128 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 128 T C 1.367 176.051 174.700 -0.027 0.000 1.066 128 T CA 1.322 63.371 62.100 -0.085 0.000 1.130 128 T CB -0.324 68.565 68.868 0.035 0.000 0.864 128 T HN 0.657 nan 8.240 nan 0.000 0.481 129 F N 0.459 120.416 119.950 0.012 0.000 2.765 129 F HA 0.436 4.962 4.527 -0.000 0.000 0.302 129 F C 0.087 175.894 175.800 0.011 0.000 1.111 129 F CA -1.106 56.902 58.000 0.014 0.000 1.359 129 F CB -0.256 38.753 39.000 0.015 0.000 1.097 129 F HN -0.131 nan 8.300 nan 0.000 0.577 130 D N 1.363 121.603 120.400 -0.268 0.000 2.312 130 D HA 0.157 4.797 4.640 -0.000 0.000 0.248 130 D C -0.181 176.103 176.300 -0.026 0.000 1.086 130 D CA -0.207 53.715 54.000 -0.130 0.000 0.948 130 D CB 0.710 41.382 40.800 -0.213 0.000 1.162 130 D HN 0.101 nan 8.370 nan 0.000 0.446 131 N N 0.479 119.191 118.700 0.020 0.000 2.493 131 N HA 0.438 5.178 4.740 -0.000 0.000 0.275 131 N C -0.250 175.335 175.510 0.126 0.000 1.186 131 N CA -0.206 52.870 53.050 0.044 0.000 0.978 131 N CB 1.396 39.903 38.487 0.033 0.000 1.184 131 N HN 0.303 nan 8.380 nan 0.000 0.487 132 I N 0.768 121.448 120.570 0.184 0.000 2.647 132 I HA 0.440 4.610 4.170 -0.000 0.000 0.295 132 I C -1.286 175.087 176.117 0.428 0.000 1.078 132 I CA -0.797 60.679 61.300 0.293 0.000 1.048 132 I CB 1.968 40.091 38.000 0.205 0.000 1.239 132 I HN 0.304 nan 8.210 nan 0.000 0.421 133 F N 7.774 127.930 119.950 0.344 0.000 2.630 133 F HA 0.692 5.219 4.527 -0.000 0.000 0.325 133 F C -1.383 174.700 175.800 0.472 0.000 1.184 133 F CA -0.710 57.501 58.000 0.350 0.000 1.011 133 F CB 1.213 40.428 39.000 0.359 0.000 1.268 133 F HN 0.308 nan 8.300 nan 0.000 0.480 134 I N 2.365 122.788 120.570 -0.246 0.000 3.095 134 I HA 0.933 5.103 4.170 -0.000 0.000 0.310 134 I C -1.431 174.634 176.117 -0.087 0.000 1.196 134 I CA -1.340 59.944 61.300 -0.026 0.000 0.985 134 I CB 2.341 40.322 38.000 -0.032 0.000 1.250 134 I HN 0.705 nan 8.210 nan 0.000 0.446 135 A N 3.783 126.746 122.820 0.238 0.000 2.644 135 A HA 0.654 4.974 4.320 -0.000 0.000 0.343 135 A C -2.091 175.496 177.584 0.005 0.000 1.324 135 A CA -1.576 50.496 52.037 0.058 0.000 0.846 135 A CB -0.061 19.014 19.000 0.126 0.000 1.128 135 A HN 0.657 nan 8.150 nan 0.000 0.484 136 P HA -0.244 nan 4.420 nan 0.000 0.217 136 P C 1.783 179.096 177.300 0.021 0.000 1.162 136 P CA 1.678 64.733 63.100 -0.075 0.000 0.901 136 P CB 0.253 31.866 31.700 -0.146 0.000 0.793 137 V N -0.192 119.708 119.914 -0.022 0.000 2.380 137 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 137 V C 2.190 178.381 176.094 0.162 0.000 1.063 137 V CA 2.743 65.092 62.300 0.082 0.000 1.055 137 V CB -1.555 30.289 31.823 0.034 0.000 0.657 137 V HN 0.199 nan 8.190 nan 0.000 0.455 138 G N -0.532 108.357 108.800 0.148 0.000 2.408 138 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 138 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 138 G C 1.510 176.545 174.900 0.224 0.000 1.150 138 G CA 1.162 46.385 45.100 0.204 0.000 0.776 138 G HN 0.570 nan 8.290 nan 0.000 0.542 139 I N 0.837 121.535 120.570 0.213 0.000 2.202 139 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 139 I C 3.002 179.228 176.117 0.183 0.000 1.091 139 I CA 1.075 62.527 61.300 0.252 0.000 1.368 139 I CB -0.347 37.725 38.000 0.119 0.000 1.058 139 I HN 0.076 nan 8.210 nan 0.000 0.410 140 S N 0.476 116.262 115.700 0.142 0.000 2.370 140 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 140 S C 2.143 176.707 174.600 -0.061 0.000 1.033 140 S CA 2.133 60.368 58.200 0.058 0.000 1.011 140 S CB -0.563 62.786 63.200 0.249 0.000 0.852 140 S HN 0.656 nan 8.310 nan 0.000 0.457 141 T N 0.590 115.081 114.554 -0.106 0.000 2.867 141 T HA 0.123 4.472 4.350 -0.000 0.000 0.268 141 T C 1.860 176.335 174.700 -0.375 0.000 1.057 141 T CA 1.001 62.870 62.100 -0.385 0.000 1.136 141 T CB -0.423 68.445 68.868 0.000 0.000 0.874 141 T HN 0.329 nan 8.240 nan 0.000 0.466 142 A N 1.778 124.513 122.820 -0.141 0.000 1.930 142 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 142 A C 2.417 179.908 177.584 -0.156 0.000 1.175 142 A CA 1.390 53.339 52.037 -0.146 0.000 0.627 142 A CB -0.591 18.397 19.000 -0.020 0.000 0.815 142 A HN 0.403 nan 8.150 nan 0.000 0.443 143 M N -0.484 119.084 119.600 -0.054 0.000 2.254 143 M HA -0.015 4.465 4.480 -0.000 0.000 0.265 143 M C 2.248 178.526 176.300 -0.038 0.000 1.066 143 M CA 1.216 56.505 55.300 -0.019 0.000 1.123 143 M CB -1.796 30.759 32.600 -0.075 0.000 1.388 143 M HN 0.452 nan 8.290 nan 0.000 0.425 144 G N 0.106 108.798 108.800 -0.180 0.000 2.402 144 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 144 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 144 G C 1.613 176.240 174.900 -0.455 0.000 1.162 144 G CA 0.655 45.587 45.100 -0.279 0.000 0.777 144 G HN 0.365 nan 8.290 nan 0.000 0.539 145 M N 0.427 119.369 119.600 -1.098 0.000 2.059 145 M HA -0.053 4.427 4.480 -0.000 0.000 0.259 145 M C 2.419 178.572 176.300 -0.245 0.000 1.072 145 M CA 1.456 56.153 55.300 -1.006 0.000 1.117 145 M CB -0.524 31.524 32.600 -0.920 0.000 1.320 145 M HN 0.134 nan 8.290 nan 0.000 0.408 146 I N 1.435 121.926 120.570 -0.132 0.000 2.236 146 I HA -0.293 3.877 4.170 -0.000 0.000 0.249 146 I C 2.682 178.850 176.117 0.086 0.000 1.102 146 I CA 2.161 63.487 61.300 0.044 0.000 1.365 146 I CB -1.049 36.936 38.000 -0.025 0.000 1.051 146 I HN 0.546 nan 8.210 nan 0.000 0.420 147 S N 0.461 116.195 115.700 0.057 0.000 2.442 147 S HA -0.141 4.329 4.470 -0.000 0.000 0.236 147 S C 1.998 176.721 174.600 0.205 0.000 1.007 147 S CA 0.726 58.976 58.200 0.084 0.000 0.965 147 S CB -0.816 62.449 63.200 0.107 0.000 0.773 147 S HN 0.517 nan 8.310 nan 0.000 0.504 148 L N 0.825 122.172 121.223 0.207 0.000 2.450 148 L HA 0.047 4.387 4.340 -0.000 0.000 0.224 148 L C 2.176 179.211 176.870 0.275 0.000 1.149 148 L CA 0.965 55.903 54.840 0.162 0.000 0.816 148 L CB -0.525 41.539 42.059 0.008 0.000 0.932 148 L HN 0.601 nan 8.230 nan 0.000 0.449 149 G N -0.947 108.004 108.800 0.251 0.000 3.774 149 G HA2 0.398 4.358 3.960 -0.000 0.000 0.287 149 G HA3 0.398 4.358 3.960 -0.000 0.000 0.287 149 G C 0.169 175.032 174.900 -0.062 0.000 1.030 149 G CA -0.322 44.772 45.100 -0.011 0.000 0.824 149 G HN 0.025 nan 8.290 nan 0.000 0.518 150 L N -0.282 120.978 121.223 0.061 0.000 2.303 150 L HA 0.721 5.061 4.340 -0.000 0.000 0.266 150 L C -0.206 176.729 176.870 0.108 0.000 1.011 150 L CA -0.991 53.886 54.840 0.061 0.000 0.818 150 L CB 2.331 44.424 42.059 0.057 0.000 1.326 150 L HN -0.077 nan 8.230 nan 0.000 0.435 151 K N -0.484 119.947 120.400 0.052 0.000 2.533 151 K HA 0.654 4.974 4.320 -0.000 0.000 0.272 151 K C -0.167 176.436 176.600 0.005 0.000 0.985 151 K CA -0.313 55.968 56.287 -0.009 0.000 0.876 151 K CB 2.170 34.646 32.500 -0.040 0.000 1.452 151 K HN 0.772 nan 8.250 nan 0.000 0.439 152 G N 1.179 109.958 108.800 -0.035 0.000 2.574 152 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.282 152 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.282 152 G C 0.655 175.566 174.900 0.019 0.000 1.257 152 G CA 0.402 45.492 45.100 -0.016 0.000 0.956 152 G HN 0.655 nan 8.290 nan 0.000 0.560 153 E N 0.018 120.224 120.200 0.011 0.000 2.204 153 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 153 E C 2.865 179.474 176.600 0.015 0.000 0.990 153 E CA 1.676 58.086 56.400 0.016 0.000 0.821 153 E CB -0.557 29.145 29.700 0.004 0.000 0.750 153 E HN 0.543 nan 8.360 nan 0.000 0.477 154 T N -0.006 114.552 114.554 0.007 0.000 2.708 154 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 154 T C 1.693 176.393 174.700 0.000 0.000 1.037 154 T CA 1.302 63.389 62.100 -0.021 0.000 1.146 154 T CB -0.303 68.544 68.868 -0.035 0.000 0.865 154 T HN 0.323 nan 8.240 nan 0.000 0.435 155 H N 1.182 120.216 119.070 -0.059 0.000 2.363 155 H HA -0.001 4.555 4.556 -0.000 0.000 0.301 155 H C 2.111 177.422 175.328 -0.029 0.000 1.074 155 H CA 1.203 57.217 56.048 -0.057 0.000 1.354 155 H CB 0.051 29.759 29.762 -0.092 0.000 1.397 155 H HN 0.210 nan 8.280 nan 0.000 0.516 156 E N 1.083 121.391 120.200 0.180 0.000 2.085 156 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 156 E C 2.338 178.976 176.600 0.064 0.000 0.994 156 E CA 0.850 57.334 56.400 0.140 0.000 0.801 156 E CB -0.219 29.535 29.700 0.088 0.000 0.743 156 E HN 0.674 nan 8.360 nan 0.000 0.453 157 Q N 0.216 120.023 119.800 0.011 0.000 2.061 157 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 157 Q C 2.421 178.385 176.000 -0.060 0.000 0.984 157 Q CA 1.682 57.468 55.803 -0.027 0.000 0.846 157 Q CB -0.269 28.441 28.738 -0.046 0.000 0.902 157 Q HN 0.135 nan 8.270 nan 0.000 0.421 158 V N 0.624 120.490 119.914 -0.080 0.000 2.261 158 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 158 V C 2.039 178.076 176.094 -0.096 0.000 1.047 158 V CA 1.995 64.226 62.300 -0.116 0.000 1.015 158 V CB -0.810 30.950 31.823 -0.106 0.000 0.642 158 V HN 0.470 nan 8.190 nan 0.000 0.446 159 H N -0.995 118.002 119.070 -0.121 0.000 2.489 159 H HA -0.113 4.443 4.556 -0.000 0.000 0.293 159 H C 2.525 177.822 175.328 -0.051 0.000 1.066 159 H CA 1.286 57.359 56.048 0.043 0.000 1.305 159 H CB 0.291 30.160 29.762 0.178 0.000 1.386 159 H HN 0.462 nan 8.280 nan 0.000 0.551 160 S N 0.426 116.131 115.700 0.009 0.000 2.341 160 S HA -0.069 4.400 4.470 -0.000 0.000 0.216 160 S C 2.069 176.523 174.600 -0.245 0.000 1.034 160 S CA 0.413 58.578 58.200 -0.059 0.000 0.964 160 S CB -0.059 63.129 63.200 -0.019 0.000 0.882 160 S HN 0.181 nan 8.310 nan 0.000 0.469 161 I N 1.999 122.419 120.570 -0.250 0.000 2.614 161 I HA -0.018 4.151 4.170 -0.000 0.000 0.258 161 I C 1.672 177.498 176.117 -0.485 0.000 1.189 161 I CA 0.676 61.792 61.300 -0.307 0.000 1.462 161 I CB -0.116 37.805 38.000 -0.132 0.000 1.092 161 I HN 0.327 nan 8.210 nan 0.000 0.442 162 L N 0.044 120.859 121.223 -0.680 0.000 2.599 162 L HA -0.007 4.333 4.340 -0.000 0.000 0.230 162 L C 0.585 176.992 176.870 -0.771 0.000 1.141 162 L CA 0.903 55.065 54.840 -1.130 0.000 0.877 162 L CB -1.232 39.748 42.059 -1.799 0.000 1.009 162 L HN 0.463 nan 8.230 nan 0.000 0.447 163 H N -2.704 116.173 119.070 -0.322 0.000 2.992 163 H HA -0.215 4.340 4.556 -0.000 0.000 0.266 163 H C 1.296 176.642 175.328 0.030 0.000 1.200 163 H CA 0.645 56.647 56.048 -0.077 0.000 1.135 163 H CB -1.865 27.906 29.762 0.014 0.000 1.282 163 H HN 0.203 nan 8.280 nan 0.000 0.351 164 F N 0.817 120.761 119.950 -0.011 0.000 2.325 164 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 164 F C 2.461 178.349 175.800 0.145 0.000 1.090 164 F CA 1.517 59.487 58.000 -0.050 0.000 1.392 164 F CB -0.160 38.538 39.000 -0.504 0.000 1.053 164 F HN 0.151 nan 8.300 nan 0.000 0.521 165 K N 0.474 121.064 120.400 0.316 0.000 2.057 165 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 165 K C 1.612 178.364 176.600 0.252 0.000 1.050 165 K CA 1.710 58.161 56.287 0.273 0.000 0.935 165 K CB -0.139 32.476 32.500 0.192 0.000 0.715 165 K HN 0.031 nan 8.250 nan 0.000 0.439 166 D N 0.041 120.600 120.400 0.265 0.000 2.178 166 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 166 D C 1.626 178.097 176.300 0.285 0.000 0.980 166 D CA 0.926 55.071 54.000 0.242 0.000 0.842 166 D CB -0.112 40.850 40.800 0.270 0.000 0.948 166 D HN 0.247 nan 8.370 nan 0.000 0.472 167 F N 1.419 121.516 119.950 0.245 0.000 2.128 167 F HA -0.194 4.333 4.527 -0.000 0.000 0.295 167 F C 2.303 178.306 175.800 0.339 0.000 1.100 167 F CA 1.276 59.450 58.000 0.291 0.000 1.260 167 F CB -0.171 38.944 39.000 0.193 0.000 1.009 167 F HN -0.123 nan 8.300 nan 0.000 0.476 168 V N -0.627 119.429 119.914 0.237 0.000 2.453 168 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 168 V C 2.010 178.144 176.094 0.066 0.000 1.048 168 V CA 2.220 64.611 62.300 0.151 0.000 1.049 168 V CB -1.119 30.841 31.823 0.228 0.000 0.672 168 V HN 0.495 nan 8.190 nan 0.000 0.457 169 N N 1.040 119.793 118.700 0.089 0.000 2.609 169 N HA 0.067 4.807 4.740 -0.000 0.000 0.190 169 N C 1.428 176.925 175.510 -0.022 0.000 1.157 169 N CA 1.159 54.233 53.050 0.039 0.000 0.918 169 N CB 0.245 38.773 38.487 0.068 0.000 0.978 169 N HN 0.713 nan 8.380 nan 0.000 0.448 170 A N -1.196 121.598 122.820 -0.043 0.000 2.220 170 A HA 0.211 4.530 4.320 -0.000 0.000 0.211 170 A C 0.614 178.075 177.584 -0.205 0.000 1.176 170 A CA 0.023 51.990 52.037 -0.115 0.000 0.834 170 A CB 0.251 19.209 19.000 -0.071 0.000 0.868 170 A HN 0.167 nan 8.150 nan 0.000 0.488 171 S N -1.216 114.306 115.700 -0.298 0.000 2.584 171 S HA 0.306 4.776 4.470 -0.000 0.000 0.280 171 S C 0.753 175.119 174.600 -0.391 0.000 1.162 171 S CA 0.209 58.122 58.200 -0.478 0.000 0.951 171 S CB 0.915 63.502 63.200 -1.022 0.000 1.108 171 S HN 0.710 nan 8.310 nan 0.000 0.464 172 S N 4.062 119.611 115.700 -0.251 0.000 2.465 172 S HA -0.083 4.387 4.470 -0.000 0.000 0.241 172 S C 1.267 175.780 174.600 -0.145 0.000 1.000 172 S CA 0.811 58.921 58.200 -0.150 0.000 0.964 172 S CB -0.428 62.708 63.200 -0.106 0.000 0.763 172 S HN 0.763 nan 8.310 nan 0.000 0.512 173 K N 0.129 120.370 120.400 -0.265 0.000 2.366 173 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 173 K C -0.108 176.520 176.600 0.046 0.000 1.044 173 K CA 0.454 56.647 56.287 -0.156 0.000 0.973 173 K CB -0.060 32.304 32.500 -0.227 0.000 0.767 173 K HN 0.577 nan 8.250 nan 0.000 0.475 174 Y N 1.753 122.010 120.300 -0.071 0.000 2.334 174 Y HA 0.153 4.703 4.550 -0.000 0.000 0.328 174 Y C 0.548 176.449 175.900 0.002 0.000 1.130 174 Y CA -1.213 56.853 58.100 -0.058 0.000 1.163 174 Y CB 1.104 39.403 38.460 -0.270 0.000 1.207 174 Y HN 0.060 nan 8.280 nan 0.000 0.471 175 E N 1.160 121.499 120.200 0.231 0.000 2.445 175 E HA 0.349 4.699 4.350 -0.000 0.000 0.273 175 E C 0.018 176.721 176.600 0.171 0.000 0.961 175 E CA -0.802 55.696 56.400 0.165 0.000 0.807 175 E CB 1.372 31.140 29.700 0.114 0.000 1.362 175 E HN 0.613 nan 8.360 nan 0.000 0.453 176 I N 0.803 121.464 120.570 0.152 0.000 2.248 176 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 176 I C 2.525 178.692 176.117 0.084 0.000 1.107 176 I CA 2.400 63.792 61.300 0.154 0.000 1.373 176 I CB -0.508 37.582 38.000 0.149 0.000 1.055 176 I HN 0.770 nan 8.210 nan 0.000 0.418 177 T N -3.063 111.557 114.554 0.110 0.000 3.072 177 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 177 T C 1.626 176.368 174.700 0.070 0.000 1.127 177 T CA 1.383 63.554 62.100 0.118 0.000 1.107 177 T CB -0.526 68.405 68.868 0.105 0.000 0.910 177 T HN 0.242 nan 8.240 nan 0.000 0.513 178 T N 2.583 117.175 114.554 0.063 0.000 2.821 178 T HA 0.088 4.438 4.350 -0.000 0.000 0.267 178 T C 1.864 176.503 174.700 -0.102 0.000 1.046 178 T CA 0.876 62.999 62.100 0.038 0.000 1.139 178 T CB -0.225 68.725 68.868 0.137 0.000 0.871 178 T HN 0.300 nan 8.240 nan 0.000 0.454 179 I N 1.400 121.860 120.570 -0.183 0.000 2.127 179 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 179 I C 2.475 178.408 176.117 -0.306 0.000 1.075 179 I CA 1.730 62.759 61.300 -0.451 0.000 1.334 179 I CB -1.215 36.409 38.000 -0.627 0.000 1.040 179 I HN 0.345 nan 8.210 nan 0.000 0.405 180 H N 1.049 120.084 119.070 -0.058 0.000 2.357 180 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 180 H C 2.056 177.386 175.328 0.003 0.000 1.082 180 H CA 1.136 57.146 56.048 -0.064 0.000 1.342 180 H CB -0.417 29.158 29.762 -0.312 0.000 1.389 180 H HN 0.375 nan 8.280 nan 0.000 0.511 181 N N 0.841 119.614 118.700 0.122 0.000 2.120 181 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 181 N C 2.288 177.740 175.510 -0.096 0.000 1.024 181 N CA 0.493 53.585 53.050 0.070 0.000 0.852 181 N CB -0.437 38.074 38.487 0.041 0.000 1.003 181 N HN 0.294 nan 8.380 nan 0.000 0.424 182 L N -0.571 120.537 121.223 -0.192 0.000 2.046 182 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 182 L C 1.947 178.614 176.870 -0.339 0.000 1.077 182 L CA 0.904 55.548 54.840 -0.326 0.000 0.747 182 L CB -0.387 41.361 42.059 -0.518 0.000 0.896 182 L HN 0.021 nan 8.230 nan 0.000 0.432 183 F N 0.073 119.861 119.950 -0.270 0.000 2.234 183 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 183 F C 2.765 178.354 175.800 -0.353 0.000 1.087 183 F CA 1.209 59.044 58.000 -0.276 0.000 1.340 183 F CB -0.435 38.393 39.000 -0.286 0.000 1.031 183 F HN -0.018 nan 8.300 nan 0.000 0.500 184 R N 0.668 121.027 120.500 -0.236 0.000 2.075 184 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 184 R C 2.091 177.992 176.300 -0.665 0.000 1.126 184 R CA 1.455 57.260 56.100 -0.492 0.000 0.963 184 R CB -0.101 29.885 30.300 -0.522 0.000 0.858 184 R HN 0.152 nan 8.270 nan 0.000 0.435 185 K N 0.253 120.396 120.400 -0.427 0.000 2.057 185 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 185 K C 2.074 178.556 176.600 -0.197 0.000 1.050 185 K CA 1.265 57.353 56.287 -0.332 0.000 0.935 185 K CB -0.235 32.128 32.500 -0.228 0.000 0.715 185 K HN 0.104 nan 8.250 nan 0.000 0.439 186 L N 1.288 122.412 121.223 -0.164 0.000 2.017 186 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 186 L C 2.094 178.917 176.870 -0.079 0.000 1.073 186 L CA 1.939 56.712 54.840 -0.111 0.000 0.745 186 L CB -0.779 41.221 42.059 -0.098 0.000 0.894 186 L HN 0.095 nan 8.230 nan 0.000 0.432 187 T N -1.270 113.300 114.554 0.027 0.000 2.720 187 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 187 T C 1.720 176.548 174.700 0.213 0.000 1.037 187 T CA 1.851 64.057 62.100 0.176 0.000 1.144 187 T CB -0.403 68.606 68.868 0.235 0.000 0.864 187 T HN 0.477 nan 8.240 nan 0.000 0.444 188 H N 0.599 119.595 119.070 -0.124 0.000 2.357 188 H HA 0.124 4.680 4.556 -0.000 0.000 0.301 188 H C 2.373 177.726 175.328 0.043 0.000 1.082 188 H CA 1.216 57.285 56.048 0.035 0.000 1.342 188 H CB -0.296 29.442 29.762 -0.041 0.000 1.389 188 H HN 0.232 nan 8.280 nan 0.000 0.511 189 R N 0.615 121.169 120.500 0.091 0.000 2.096 189 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 189 R C 1.771 178.064 176.300 -0.013 0.000 1.127 189 R CA 1.142 57.262 56.100 0.034 0.000 0.968 189 R CB -0.194 30.101 30.300 -0.007 0.000 0.861 189 R HN 0.285 nan 8.270 nan 0.000 0.440 190 L N -0.566 120.550 121.223 -0.179 0.000 2.127 190 L HA -0.001 4.339 4.340 -0.000 0.000 0.203 190 L C 1.335 178.033 176.870 -0.287 0.000 1.080 190 L CA 0.744 55.367 54.840 -0.362 0.000 0.768 190 L CB -0.112 41.429 42.059 -0.863 0.000 0.924 190 L HN 0.142 nan 8.230 nan 0.000 0.444 191 F N 0.100 120.179 119.950 0.215 0.000 2.693 191 F HA 0.160 4.687 4.527 -0.000 0.000 0.303 191 F C 1.404 177.308 175.800 0.172 0.000 1.097 191 F CA -0.686 57.442 58.000 0.213 0.000 1.330 191 F CB -0.597 38.546 39.000 0.239 0.000 1.067 191 F HN 0.061 nan 8.300 nan 0.000 0.565 192 R N 0.135 120.784 120.500 0.249 0.000 2.549 192 R HA 0.438 4.778 4.340 -0.000 0.000 0.259 192 R C 0.334 176.700 176.300 0.110 0.000 1.095 192 R CA -0.968 55.233 56.100 0.168 0.000 1.148 192 R CB 0.621 31.009 30.300 0.147 0.000 1.181 192 R HN 0.009 nan 8.270 nan 0.000 0.571 193 R N 1.377 121.918 120.500 0.067 0.000 2.502 193 R HA 0.004 4.344 4.340 -0.000 0.000 0.292 193 R C -0.881 175.414 176.300 -0.008 0.000 0.998 193 R CA 0.481 56.597 56.100 0.027 0.000 1.056 193 R CB 0.200 30.513 30.300 0.023 0.000 0.939 193 R HN 0.636 nan 8.270 nan 0.000 0.411 194 N N 3.124 121.764 118.700 -0.100 0.000 2.312 194 N HA 0.205 4.944 4.740 -0.000 0.000 0.296 194 N C -1.381 173.988 175.510 -0.234 0.000 1.193 194 N CA -0.559 52.365 53.050 -0.209 0.000 0.773 194 N CB 1.370 39.560 38.487 -0.494 0.000 1.435 194 N HN 0.338 nan 8.380 nan 0.000 0.484 195 F N 0.642 120.434 119.950 -0.263 0.000 2.410 195 F HA 0.452 4.978 4.527 -0.000 0.000 0.348 195 F C 1.299 176.997 175.800 -0.169 0.000 1.106 195 F CA 0.626 58.529 58.000 -0.162 0.000 1.163 195 F CB 0.367 39.333 39.000 -0.057 0.000 1.129 195 F HN 0.764 nan 8.300 nan 0.000 0.516 196 G N 4.343 112.477 108.800 -1.111 0.000 2.336 196 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.233 196 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.233 196 G C -0.424 174.311 174.900 -0.275 0.000 1.053 196 G CA 0.358 44.971 45.100 -0.812 0.000 0.625 196 G HN 1.355 nan 8.290 nan 0.000 0.511 197 Y N -1.300 118.879 120.300 -0.202 0.000 2.625 197 Y HA 0.773 5.323 4.550 -0.000 0.000 0.338 197 Y C -0.432 175.437 175.900 -0.052 0.000 1.123 197 Y CA -0.819 57.188 58.100 -0.154 0.000 1.046 197 Y CB 0.812 39.239 38.460 -0.055 0.000 1.299 197 Y HN 0.119 nan 8.280 nan 0.000 0.464 198 T N 3.711 118.334 114.554 0.115 0.000 2.770 198 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 198 T C -1.028 173.909 174.700 0.396 0.000 0.988 198 T CA -0.466 61.742 62.100 0.180 0.000 0.957 198 T CB 0.503 69.465 68.868 0.157 0.000 0.930 198 T HN 0.605 nan 8.240 nan 0.000 0.443 199 L N 4.395 125.921 121.223 0.504 0.000 2.372 199 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 199 L C -0.199 177.041 176.870 0.617 0.000 0.989 199 L CA -0.649 54.561 54.840 0.616 0.000 0.841 199 L CB 1.110 43.545 42.059 0.628 0.000 1.225 199 L HN 0.421 nan 8.230 nan 0.000 0.414 200 R N 1.913 122.744 120.500 0.552 0.000 2.740 200 R HA 0.568 4.908 4.340 -0.000 0.000 0.282 200 R C -0.916 175.415 176.300 0.052 0.000 0.969 200 R CA -0.674 55.627 56.100 0.334 0.000 0.918 200 R CB 2.583 33.047 30.300 0.274 0.000 1.175 200 R HN 0.462 nan 8.270 nan 0.000 0.464 201 S N 0.854 116.329 115.700 -0.375 0.000 2.513 201 S HA 0.482 4.951 4.470 -0.000 0.000 0.299 201 S C -0.983 173.471 174.600 -0.242 0.000 1.087 201 S CA -0.595 57.249 58.200 -0.594 0.000 1.012 201 S CB 1.492 63.705 63.200 -1.644 0.000 1.044 201 S HN 0.269 nan 8.310 nan 0.000 0.485 202 V N 5.107 124.953 119.914 -0.113 0.000 2.325 202 V HA 0.467 4.587 4.120 -0.000 0.000 0.280 202 V C -0.510 175.579 176.094 -0.009 0.000 1.016 202 V CA -0.749 61.539 62.300 -0.019 0.000 0.818 202 V CB 0.923 32.770 31.823 0.041 0.000 1.019 202 V HN 0.867 nan 8.190 nan 0.000 0.434 203 N N 3.592 122.277 118.700 -0.025 0.000 2.804 203 N HA 0.341 5.081 4.740 -0.000 0.000 0.251 203 N C -1.186 174.287 175.510 -0.063 0.000 1.250 203 N CA -0.306 52.724 53.050 -0.033 0.000 0.820 203 N CB 0.755 39.229 38.487 -0.022 0.000 1.156 203 N HN 0.525 nan 8.380 nan 0.000 0.512 204 D N 0.835 121.184 120.400 -0.084 0.000 2.350 204 D HA 0.364 5.004 4.640 -0.000 0.000 0.238 204 D C -0.849 175.281 176.300 -0.283 0.000 0.989 204 D CA -0.453 53.415 54.000 -0.221 0.000 0.921 204 D CB 2.331 42.927 40.800 -0.341 0.000 1.297 204 D HN 0.244 nan 8.370 nan 0.000 0.490 205 L N 1.842 122.847 121.223 -0.364 0.000 2.349 205 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 205 L C -1.815 174.868 176.870 -0.312 0.000 0.996 205 L CA -0.566 54.147 54.840 -0.211 0.000 0.825 205 L CB 0.908 42.944 42.059 -0.039 0.000 1.243 205 L HN 0.213 nan 8.230 nan 0.000 0.412 206 Y N 5.859 126.266 120.300 0.177 0.000 2.331 206 Y HA 0.639 5.189 4.550 -0.000 0.000 0.338 206 Y C -0.058 175.990 175.900 0.246 0.000 0.992 206 Y CA -0.753 57.489 58.100 0.237 0.000 1.121 206 Y CB 1.374 40.088 38.460 0.424 0.000 1.184 206 Y HN 0.301 nan 8.280 nan 0.000 0.469 207 I N 3.188 123.917 120.570 0.265 0.000 2.465 207 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 207 I C -0.232 176.007 176.117 0.204 0.000 1.014 207 I CA -1.357 60.067 61.300 0.207 0.000 1.093 207 I CB 1.615 39.685 38.000 0.117 0.000 1.267 207 I HN 0.474 nan 8.210 nan 0.000 0.431 208 Q N 4.728 124.711 119.800 0.305 0.000 2.310 208 Q HA -0.082 4.258 4.340 -0.000 0.000 0.315 208 Q C 1.253 177.389 176.000 0.227 0.000 1.081 208 Q CA 0.451 56.431 55.803 0.295 0.000 0.981 208 Q CB 0.816 29.855 28.738 0.502 0.000 1.184 208 Q HN 0.680 nan 8.270 nan 0.000 0.389 209 K N 2.078 122.505 120.400 0.045 0.000 2.281 209 K HA -0.248 4.072 4.320 -0.000 0.000 0.203 209 K C 1.050 177.649 176.600 -0.001 0.000 1.046 209 K CA 1.291 57.581 56.287 0.005 0.000 0.938 209 K CB 0.121 32.586 32.500 -0.059 0.000 0.737 209 K HN 0.300 nan 8.250 nan 0.000 0.458 210 Q N 0.976 120.749 119.800 -0.046 0.000 2.020 210 Q HA -0.014 4.325 4.340 -0.000 0.000 0.202 210 Q C 0.071 175.896 176.000 -0.291 0.000 0.982 210 Q CA 1.304 56.947 55.803 -0.266 0.000 0.838 210 Q CB -0.310 28.095 28.738 -0.554 0.000 0.899 210 Q HN 0.380 nan 8.270 nan 0.000 0.423 211 F N 2.536 122.487 119.950 0.002 0.000 2.444 211 F HA 0.271 4.798 4.527 -0.000 0.000 0.360 211 F C -1.751 174.049 175.800 -0.001 0.000 1.106 211 F CA -2.940 55.060 58.000 -0.000 0.000 1.170 211 F CB -0.085 38.917 39.000 0.003 0.000 1.113 211 F HN 0.009 nan 8.300 nan 0.000 0.521 212 P HA 0.276 nan 4.420 nan 0.000 0.274 212 P C -0.527 176.826 177.300 0.089 0.000 1.231 212 P CA -0.171 62.980 63.100 0.084 0.000 0.790 212 P CB 1.602 33.329 31.700 0.046 0.000 0.951 213 I N 2.242 122.860 120.570 0.081 0.000 2.339 213 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 213 I C 0.745 176.922 176.117 0.100 0.000 0.994 213 I CA -1.141 60.215 61.300 0.092 0.000 1.191 213 I CB 1.010 39.088 38.000 0.130 0.000 1.343 213 I HN 0.107 nan 8.210 nan 0.000 0.458 214 L N 6.305 127.584 121.223 0.094 0.000 2.559 214 L HA -0.053 4.287 4.340 -0.000 0.000 0.274 214 L C 1.705 178.660 176.870 0.142 0.000 1.205 214 L CA -0.224 54.677 54.840 0.100 0.000 0.907 214 L CB 0.298 42.408 42.059 0.086 0.000 1.153 214 L HN 0.700 nan 8.230 nan 0.000 0.490 215 L N 2.501 123.781 121.223 0.095 0.000 2.127 215 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 215 L C 1.826 178.747 176.870 0.085 0.000 1.089 215 L CA 2.043 56.931 54.840 0.080 0.000 0.757 215 L CB -0.951 41.139 42.059 0.052 0.000 0.899 215 L HN 0.782 nan 8.230 nan 0.000 0.434 216 D N 0.068 120.526 120.400 0.096 0.000 2.087 216 D HA -0.313 4.327 4.640 -0.000 0.000 0.192 216 D C 2.145 178.515 176.300 0.116 0.000 0.993 216 D CA 1.877 55.933 54.000 0.093 0.000 0.828 216 D CB -0.420 40.435 40.800 0.091 0.000 0.968 216 D HN 0.479 nan 8.370 nan 0.000 0.448 217 F N 1.486 121.445 119.950 0.015 0.000 2.216 217 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 217 F C 2.323 178.137 175.800 0.022 0.000 1.085 217 F CA 1.391 59.396 58.000 0.009 0.000 1.326 217 F CB -0.120 38.879 39.000 -0.003 0.000 1.027 217 F HN -0.136 nan 8.300 nan 0.000 0.497 218 K N -0.023 120.379 120.400 0.003 0.000 2.097 218 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 218 K C 2.112 178.638 176.600 -0.125 0.000 1.049 218 K CA 1.927 58.155 56.287 -0.098 0.000 0.933 218 K CB -0.398 32.128 32.500 0.043 0.000 0.717 218 K HN 0.513 nan 8.250 nan 0.000 0.442 219 T N -1.252 113.273 114.554 -0.049 0.000 2.770 219 T HA -0.050 4.299 4.350 -0.000 0.000 0.263 219 T C 1.798 176.501 174.700 0.004 0.000 1.039 219 T CA 0.881 62.974 62.100 -0.012 0.000 1.142 219 T CB -0.140 68.739 68.868 0.020 0.000 0.868 219 T HN 0.180 nan 8.240 nan 0.000 0.435 220 K N 0.698 121.100 120.400 0.003 0.000 2.074 220 K HA -0.041 4.279 4.320 -0.000 0.000 0.209 220 K C 2.376 179.034 176.600 0.095 0.000 1.048 220 K CA 1.306 57.657 56.287 0.107 0.000 0.926 220 K CB -0.747 31.760 32.500 0.010 0.000 0.713 220 K HN 0.162 nan 8.250 nan 0.000 0.444 221 V N 1.444 121.252 119.914 -0.178 0.000 2.324 221 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 221 V C 2.507 178.642 176.094 0.069 0.000 1.060 221 V CA 1.853 64.049 62.300 -0.173 0.000 1.042 221 V CB -0.427 31.055 31.823 -0.567 0.000 0.650 221 V HN 0.340 nan 8.190 nan 0.000 0.450 222 R N -0.157 120.367 120.500 0.039 0.000 2.062 222 R HA -0.180 4.160 4.340 -0.000 0.000 0.229 222 R C 2.318 178.744 176.300 0.211 0.000 1.128 222 R CA 1.808 57.985 56.100 0.128 0.000 0.960 222 R CB -0.253 30.084 30.300 0.062 0.000 0.855 222 R HN 0.507 nan 8.270 nan 0.000 0.432 223 E N -0.525 119.747 120.200 0.119 0.000 2.265 223 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 223 E C 0.788 177.265 176.600 -0.204 0.000 0.996 223 E CA 1.492 57.889 56.400 -0.004 0.000 0.832 223 E CB -0.017 29.620 29.700 -0.105 0.000 0.756 223 E HN 0.514 nan 8.360 nan 0.000 0.491 224 Y N -2.656 117.612 120.300 -0.054 0.000 2.535 224 Y HA 0.196 4.746 4.550 -0.000 0.000 0.264 224 Y C 0.620 176.205 175.900 -0.526 0.000 1.087 224 Y CA 0.249 58.171 58.100 -0.297 0.000 1.285 224 Y CB 0.500 38.743 38.460 -0.363 0.000 1.200 224 Y HN 0.019 nan 8.280 nan 0.000 0.514 225 Y N -2.721 117.650 120.300 0.118 0.000 2.527 225 Y HA 0.245 4.795 4.550 -0.000 0.000 0.247 225 Y C -0.158 175.852 175.900 0.183 0.000 1.138 225 Y CA -1.025 57.124 58.100 0.082 0.000 1.228 225 Y CB 0.361 38.836 38.460 0.025 0.000 1.252 225 Y HN -0.127 nan 8.280 nan 0.000 0.531 226 F N -0.148 119.909 119.950 0.179 0.000 3.090 226 F HA -0.236 4.291 4.527 -0.000 0.000 0.282 226 F C 0.708 176.541 175.800 0.054 0.000 0.923 226 F CA -0.124 57.922 58.000 0.077 0.000 0.977 226 F CB -1.740 37.295 39.000 0.057 0.000 0.954 226 F HN 0.060 nan 8.300 nan 0.000 0.695 227 A N -0.156 122.806 122.820 0.236 0.000 2.282 227 A HA 0.748 5.068 4.320 -0.000 0.000 0.319 227 A C 0.288 177.878 177.584 0.009 0.000 1.121 227 A CA -0.510 51.577 52.037 0.083 0.000 0.836 227 A CB 1.043 20.061 19.000 0.029 0.000 1.146 227 A HN 0.129 nan 8.150 nan 0.000 0.494 228 E N 1.067 121.237 120.200 -0.051 0.000 2.186 228 E HA 0.433 4.783 4.350 -0.000 0.000 0.255 228 E C -0.836 175.686 176.600 -0.130 0.000 0.881 228 E CA -0.444 55.909 56.400 -0.079 0.000 0.752 228 E CB 1.560 31.216 29.700 -0.074 0.000 1.176 228 E HN 0.658 nan 8.360 nan 0.000 0.421 229 A N 4.460 127.228 122.820 -0.086 0.000 2.539 229 A HA 0.190 4.510 4.320 -0.000 0.000 0.306 229 A C 0.288 177.853 177.584 -0.031 0.000 1.392 229 A CA -0.253 51.767 52.037 -0.029 0.000 1.060 229 A CB 0.017 19.078 19.000 0.100 0.000 1.134 229 A HN 0.453 nan 8.150 nan 0.000 0.542 230 Q N 1.459 121.195 119.800 -0.106 0.000 2.214 230 Q HA 0.533 4.872 4.340 -0.000 0.000 0.251 230 Q C -0.556 175.477 176.000 0.055 0.000 0.936 230 Q CA -0.595 55.197 55.803 -0.019 0.000 0.894 230 Q CB 1.881 30.623 28.738 0.006 0.000 1.252 230 Q HN 0.714 nan 8.270 nan 0.000 0.448 231 I N 1.054 121.654 120.570 0.051 0.000 2.519 231 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 231 I C 0.003 176.041 176.117 -0.132 0.000 1.047 231 I CA -0.198 61.098 61.300 -0.006 0.000 1.381 231 I CB 1.050 39.038 38.000 -0.020 0.000 1.417 231 I HN 0.636 nan 8.210 nan 0.000 0.540 232 A N 4.272 126.888 122.820 -0.341 0.000 2.530 232 A HA 0.699 5.019 4.320 -0.000 0.000 0.288 232 A C -1.341 175.664 177.584 -0.965 0.000 1.172 232 A CA -0.381 50.987 52.037 -1.115 0.000 0.733 232 A CB 1.918 20.227 19.000 -1.152 0.000 1.320 232 A HN 0.649 nan 8.150 nan 0.000 0.419 233 D N -0.222 119.330 120.400 -1.414 0.000 2.445 233 D HA 0.274 4.913 4.640 -0.000 0.000 0.236 233 D C -0.877 175.153 176.300 -0.449 0.000 1.315 233 D CA -0.236 53.404 54.000 -0.600 0.000 0.924 233 D CB 0.020 40.614 40.800 -0.343 0.000 1.447 233 D HN 0.245 nan 8.370 nan 0.000 0.532 234 F N 0.995 120.906 119.950 -0.066 0.000 2.773 234 F HA -0.022 4.504 4.527 -0.000 0.000 0.299 234 F C 2.373 178.220 175.800 0.078 0.000 1.204 234 F CA 0.570 58.622 58.000 0.086 0.000 1.454 234 F CB 0.029 39.074 39.000 0.074 0.000 1.117 234 F HN 0.236 nan 8.300 nan 0.000 0.590 235 S N -2.501 113.289 115.700 0.151 0.000 2.505 235 S HA 0.037 4.507 4.470 -0.000 0.000 0.216 235 S C 0.374 175.021 174.600 0.079 0.000 1.018 235 S CA -0.336 57.931 58.200 0.111 0.000 0.911 235 S CB -0.092 63.157 63.200 0.082 0.000 0.818 235 S HN 0.185 nan 8.310 nan 0.000 0.497 236 D N 3.650 124.091 120.400 0.068 0.000 2.347 236 D HA 0.350 4.990 4.640 -0.000 0.000 0.235 236 D C -1.358 174.999 176.300 0.095 0.000 1.149 236 D CA -2.436 51.604 54.000 0.065 0.000 0.850 236 D CB 1.632 42.459 40.800 0.045 0.000 1.061 236 D HN 0.025 nan 8.370 nan 0.000 0.487 237 P HA -0.170 nan 4.420 nan 0.000 0.221 237 P C 0.978 178.290 177.300 0.021 0.000 1.145 237 P CA 0.702 63.826 63.100 0.040 0.000 0.795 237 P CB 0.235 31.950 31.700 0.026 0.000 0.775 238 A N -0.390 122.451 122.820 0.036 0.000 1.933 238 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 238 A C 2.077 179.672 177.584 0.018 0.000 1.175 238 A CA 1.177 53.226 52.037 0.021 0.000 0.628 238 A CB -1.688 17.331 19.000 0.031 0.000 0.814 238 A HN 0.171 nan 8.150 nan 0.000 0.444 239 F N 0.962 120.861 119.950 -0.085 0.000 2.113 239 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 239 F C 1.933 177.644 175.800 -0.148 0.000 1.103 239 F CA 1.232 59.153 58.000 -0.132 0.000 1.248 239 F CB -0.189 38.695 39.000 -0.193 0.000 0.999 239 F HN 0.124 nan 8.300 nan 0.000 0.475 240 I N 0.030 120.434 120.570 -0.277 0.000 2.091 240 I HA -0.323 3.847 4.170 -0.000 0.000 0.239 240 I C 2.777 178.705 176.117 -0.315 0.000 1.061 240 I CA 1.817 62.914 61.300 -0.338 0.000 1.317 240 I CB -1.913 36.039 38.000 -0.080 0.000 1.031 240 I HN 0.281 nan 8.210 nan 0.000 0.401 241 S N 0.448 116.041 115.700 -0.179 0.000 2.359 241 S HA -0.287 4.183 4.470 -0.000 0.000 0.223 241 S C 2.176 176.684 174.600 -0.152 0.000 1.039 241 S CA 2.145 60.268 58.200 -0.129 0.000 1.042 241 S CB -0.261 62.896 63.200 -0.072 0.000 0.915 241 S HN 0.418 nan 8.310 nan 0.000 0.439 242 K N -0.361 119.933 120.400 -0.176 0.000 2.063 242 K HA -0.122 4.197 4.320 -0.000 0.000 0.208 242 K C 1.994 178.483 176.600 -0.184 0.000 1.048 242 K CA 1.892 58.089 56.287 -0.149 0.000 0.928 242 K CB -0.523 31.900 32.500 -0.129 0.000 0.713 242 K HN 0.415 nan 8.250 nan 0.000 0.442 243 T N 1.293 115.618 114.554 -0.382 0.000 2.777 243 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 243 T C 1.580 176.182 174.700 -0.164 0.000 1.040 243 T CA 1.231 63.117 62.100 -0.356 0.000 1.141 243 T CB -0.282 68.129 68.868 -0.761 0.000 0.868 243 T HN 0.298 nan 8.240 nan 0.000 0.444 244 N N 1.783 120.374 118.700 -0.182 0.000 2.084 244 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 244 N C 1.802 177.273 175.510 -0.065 0.000 1.030 244 N CA 0.927 53.915 53.050 -0.103 0.000 0.849 244 N CB -0.527 37.902 38.487 -0.097 0.000 1.012 244 N HN 0.323 nan 8.380 nan 0.000 0.423 245 N N 0.449 119.114 118.700 -0.058 0.000 2.223 245 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 245 N C 1.644 177.140 175.510 -0.023 0.000 1.016 245 N CA 0.612 53.638 53.050 -0.041 0.000 0.863 245 N CB -0.453 38.014 38.487 -0.033 0.000 0.983 245 N HN 0.519 nan 8.380 nan 0.000 0.429 246 H N 0.757 119.775 119.070 -0.087 0.000 2.357 246 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 246 H C 1.698 176.988 175.328 -0.063 0.000 1.082 246 H CA 0.822 56.829 56.048 -0.069 0.000 1.342 246 H CB 0.312 30.039 29.762 -0.059 0.000 1.389 246 H HN 0.022 nan 8.280 nan 0.000 0.511 247 I N 0.956 121.479 120.570 -0.078 0.000 2.353 247 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 247 I C 2.784 178.816 176.117 -0.142 0.000 1.119 247 I CA 0.785 62.019 61.300 -0.109 0.000 1.417 247 I CB -0.963 37.029 38.000 -0.013 0.000 1.078 247 I HN 0.350 nan 8.210 nan 0.000 0.421 248 M N 0.613 120.146 119.600 -0.112 0.000 2.159 248 M HA -0.254 4.226 4.480 -0.000 0.000 0.263 248 M C 2.311 178.517 176.300 -0.156 0.000 1.063 248 M CA 1.782 57.015 55.300 -0.110 0.000 1.110 248 M CB -0.078 32.475 32.600 -0.078 0.000 1.374 248 M HN 0.053 nan 8.290 nan 0.000 0.411 249 K N 0.331 120.625 120.400 -0.178 0.000 2.031 249 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 249 K C 1.977 178.421 176.600 -0.261 0.000 1.049 249 K CA 1.326 57.497 56.287 -0.193 0.000 0.939 249 K CB -0.332 32.063 32.500 -0.175 0.000 0.717 249 K HN 0.452 nan 8.250 nan 0.000 0.438 250 L N 1.371 122.399 121.223 -0.325 0.000 2.042 250 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 250 L C 1.882 178.509 176.870 -0.405 0.000 1.076 250 L CA 2.097 56.739 54.840 -0.331 0.000 0.749 250 L CB -0.383 41.473 42.059 -0.338 0.000 0.893 250 L HN 0.383 nan 8.230 nan 0.000 0.432 251 T N -3.788 110.529 114.554 -0.395 0.000 3.278 251 T HA 0.101 4.451 4.350 -0.000 0.000 0.251 251 T C 0.614 174.905 174.700 -0.681 0.000 1.039 251 T CA -0.312 61.420 62.100 -0.613 0.000 0.935 251 T CB -0.350 68.413 68.868 -0.175 0.000 1.034 251 T HN 0.378 nan 8.240 nan 0.000 0.575 252 K N 0.753 120.845 120.400 -0.514 0.000 3.148 252 K HA -0.197 4.123 4.320 -0.000 0.000 0.267 252 K C 1.148 177.649 176.600 -0.166 0.000 0.996 252 K CA 0.332 56.435 56.287 -0.307 0.000 0.737 252 K CB -2.018 30.305 32.500 -0.295 0.000 1.308 252 K HN 0.885 nan 8.250 nan 0.000 0.470 253 G N -0.610 108.105 108.800 -0.142 0.000 2.179 253 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.260 253 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.260 253 G C 0.656 175.527 174.900 -0.047 0.000 0.977 253 G CA 0.440 45.492 45.100 -0.081 0.000 0.641 253 G HN 0.276 nan 8.290 nan 0.000 0.533 254 L N 0.447 121.648 121.223 -0.037 0.000 2.023 254 L HA 0.334 4.674 4.340 -0.000 0.000 0.205 254 L C 1.367 178.250 176.870 0.021 0.000 1.073 254 L CA 1.512 56.369 54.840 0.028 0.000 0.745 254 L CB -0.058 42.083 42.059 0.137 0.000 0.900 254 L HN 0.280 nan 8.230 nan 0.000 0.435 255 I N 0.501 121.078 120.570 0.011 0.000 2.307 255 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 255 I C 0.818 176.925 176.117 -0.016 0.000 1.021 255 I CA 0.172 61.480 61.300 0.013 0.000 1.224 255 I CB 0.883 38.901 38.000 0.030 0.000 1.376 255 I HN 0.271 nan 8.210 nan 0.000 0.470 256 K N 2.886 123.278 120.400 -0.014 0.000 2.367 256 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 256 K C -0.090 176.495 176.600 -0.025 0.000 1.060 256 K CA 0.290 56.562 56.287 -0.025 0.000 1.022 256 K CB 0.511 32.997 32.500 -0.023 0.000 0.894 256 K HN 0.583 nan 8.250 nan 0.000 0.540 257 D N 0.038 120.429 120.400 -0.015 0.000 2.891 257 D HA 0.205 4.845 4.640 -0.000 0.000 0.312 257 D C 0.900 177.195 176.300 -0.009 0.000 1.354 257 D CA -0.327 53.664 54.000 -0.015 0.000 0.838 257 D CB 0.459 41.254 40.800 -0.008 0.000 1.117 257 D HN -0.043 nan 8.370 nan 0.000 0.473 258 A N 0.684 123.496 122.820 -0.013 0.000 1.869 258 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 258 A C 1.705 179.290 177.584 0.002 0.000 1.203 258 A CA 1.124 53.162 52.037 0.002 0.000 0.638 258 A CB -0.571 18.426 19.000 -0.004 0.000 0.831 258 A HN 0.438 nan 8.150 nan 0.000 0.450 259 L N -0.088 121.112 121.223 -0.039 0.000 2.848 259 L HA 0.168 4.508 4.340 -0.000 0.000 0.240 259 L C -0.147 176.732 176.870 0.014 0.000 1.232 259 L CA -0.493 54.339 54.840 -0.014 0.000 1.031 259 L CB -0.165 41.835 42.059 -0.097 0.000 1.338 259 L HN 0.281 nan 8.230 nan 0.000 0.509 260 E N 1.119 121.323 120.200 0.007 0.000 2.373 260 E HA 0.084 4.434 4.350 -0.000 0.000 0.263 260 E C 0.237 176.854 176.600 0.028 0.000 1.073 260 E CA -0.137 56.271 56.400 0.013 0.000 0.894 260 E CB 0.513 30.214 29.700 0.002 0.000 1.008 260 E HN 0.144 nan 8.360 nan 0.000 0.420 261 N N 1.023 119.741 118.700 0.030 0.000 2.714 261 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 261 N C -0.739 174.792 175.510 0.035 0.000 1.024 261 N CA 0.751 53.819 53.050 0.029 0.000 0.726 261 N CB -1.175 37.324 38.487 0.019 0.000 0.908 261 N HN 0.408 nan 8.380 nan 0.000 0.542 262 I N 0.096 120.700 120.570 0.056 0.000 2.433 262 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 262 I C 0.640 176.784 176.117 0.044 0.000 1.001 262 I CA -0.794 60.536 61.300 0.050 0.000 1.119 262 I CB 1.856 39.919 38.000 0.106 0.000 1.289 262 I HN -0.058 nan 8.210 nan 0.000 0.438 263 D N 8.892 129.284 120.400 -0.012 0.000 2.472 263 D HA -0.001 4.639 4.640 -0.000 0.000 0.248 263 D C -1.459 174.848 176.300 0.012 0.000 1.174 263 D CA -1.082 52.912 54.000 -0.011 0.000 0.883 263 D CB 1.455 42.228 40.800 -0.045 0.000 1.149 263 D HN 0.286 nan 8.370 nan 0.000 0.488 264 P HA -0.107 nan 4.420 nan 0.000 0.222 264 P C 0.747 178.122 177.300 0.125 0.000 1.147 264 P CA 0.614 63.803 63.100 0.148 0.000 0.790 264 P CB 0.157 31.927 31.700 0.117 0.000 0.780 265 A N -0.402 122.451 122.820 0.055 0.000 2.252 265 A HA 0.077 4.397 4.320 -0.000 0.000 0.207 265 A C 0.926 178.512 177.584 0.004 0.000 1.194 265 A CA 0.341 52.407 52.037 0.049 0.000 0.809 265 A CB -1.354 17.664 19.000 0.031 0.000 0.814 265 A HN 0.133 nan 8.150 nan 0.000 0.482 266 T N 0.883 115.376 114.554 -0.102 0.000 2.902 266 T HA 0.130 4.480 4.350 -0.000 0.000 0.301 266 T C 1.022 175.616 174.700 -0.177 0.000 1.012 266 T CA 0.423 62.334 62.100 -0.315 0.000 1.151 266 T CB 0.937 69.286 68.868 -0.865 0.000 0.946 266 T HN 0.569 nan 8.240 nan 0.000 0.542 267 Q N 1.925 121.635 119.800 -0.151 0.000 2.390 267 Q HA 0.355 4.695 4.340 -0.000 0.000 0.216 267 Q C 0.470 176.427 176.000 -0.073 0.000 0.916 267 Q CA 0.354 56.097 55.803 -0.100 0.000 0.911 267 Q CB 0.635 29.161 28.738 -0.353 0.000 1.035 267 Q HN 0.620 nan 8.270 nan 0.000 0.541 268 M N 1.117 120.650 119.600 -0.110 0.000 2.322 268 M HA 0.445 4.925 4.480 -0.000 0.000 0.285 268 M C -2.019 174.281 176.300 0.001 0.000 1.119 268 M CA -0.461 54.833 55.300 -0.010 0.000 0.953 268 M CB 2.042 34.594 32.600 -0.080 0.000 1.701 268 M HN 0.159 nan 8.290 nan 0.000 0.479 269 M N 3.714 123.383 119.600 0.115 0.000 2.622 269 M HA 0.665 5.145 4.480 -0.000 0.000 0.276 269 M C -2.088 174.287 176.300 0.125 0.000 1.265 269 M CA -0.825 54.539 55.300 0.108 0.000 0.850 269 M CB 2.373 35.029 32.600 0.094 0.000 1.720 269 M HN 0.624 nan 8.290 nan 0.000 0.465 270 I N 2.556 123.130 120.570 0.007 0.000 2.389 270 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 270 I C -1.507 174.576 176.117 -0.056 0.000 0.999 270 I CA -0.950 60.257 61.300 -0.155 0.000 1.129 270 I CB 2.041 39.674 38.000 -0.612 0.000 1.288 270 I HN 0.615 nan 8.210 nan 0.000 0.444 271 L N 7.345 128.613 121.223 0.075 0.000 2.287 271 L HA 0.510 4.850 4.340 -0.000 0.000 0.287 271 L C -0.847 176.077 176.870 0.089 0.000 1.022 271 L CA 0.038 54.976 54.840 0.163 0.000 0.814 271 L CB 1.063 43.326 42.059 0.341 0.000 1.217 271 L HN 0.510 nan 8.230 nan 0.000 0.420 272 N N 3.527 122.307 118.700 0.133 0.000 2.410 272 N HA 0.723 5.463 4.740 -0.000 0.000 0.287 272 N C -1.781 173.794 175.510 0.109 0.000 1.044 272 N CA -0.251 52.895 53.050 0.161 0.000 0.881 272 N CB 1.228 39.912 38.487 0.329 0.000 1.405 272 N HN 0.664 nan 8.380 nan 0.000 0.490 273 C N 2.790 122.137 119.300 0.078 0.000 3.086 273 C HA 0.598 5.058 4.460 -0.000 0.000 0.311 273 C C -1.083 173.979 174.990 0.119 0.000 1.260 273 C CA -1.004 58.049 59.018 0.059 0.000 1.426 273 C CB 1.148 28.939 27.740 0.085 0.000 1.826 273 C HN 0.526 nan 8.230 nan 0.000 0.474 274 I N 2.326 123.031 120.570 0.226 0.000 2.439 274 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 274 I C -0.822 175.601 176.117 0.511 0.000 1.023 274 I CA -0.286 61.199 61.300 0.308 0.000 1.100 274 I CB 1.077 39.209 38.000 0.221 0.000 1.238 274 I HN 0.804 nan 8.210 nan 0.000 0.445 275 Y N 8.127 128.616 120.300 0.316 0.000 2.313 275 Y HA 0.545 5.095 4.550 -0.000 0.000 0.332 275 Y C -1.442 174.724 175.900 0.444 0.000 1.071 275 Y CA -0.570 57.712 58.100 0.304 0.000 1.169 275 Y CB 1.089 39.642 38.460 0.155 0.000 1.192 275 Y HN 0.411 nan 8.280 nan 0.000 0.487 276 F N 6.828 126.436 119.950 -0.569 0.000 2.569 276 F HA 0.552 5.078 4.527 -0.000 0.000 0.312 276 F C -1.700 173.660 175.800 -0.733 0.000 1.109 276 F CA -1.127 56.605 58.000 -0.447 0.000 0.919 276 F CB 1.540 40.512 39.000 -0.046 0.000 1.211 276 F HN 0.506 nan 8.300 nan 0.000 0.446 277 K N 4.308 123.947 120.400 -1.268 0.000 2.578 277 K HA 0.726 5.046 4.320 -0.000 0.000 0.250 277 K C -1.178 174.693 176.600 -1.215 0.000 0.955 277 K CA -0.581 55.062 56.287 -1.073 0.000 0.825 277 K CB 1.559 33.759 32.500 -0.500 0.000 1.151 277 K HN 0.956 nan 8.250 nan 0.000 0.432 278 G N 0.891 108.924 108.800 -1.278 0.000 2.672 278 G HA2 0.518 4.478 3.960 -0.000 0.000 0.292 278 G HA3 0.518 4.478 3.960 -0.000 0.000 0.292 278 G C -1.439 173.173 174.900 -0.479 0.000 1.375 278 G CA -0.801 43.785 45.100 -0.856 0.000 0.890 278 G HN 0.528 nan 8.290 nan 0.000 0.476 279 S N -0.794 114.791 115.700 -0.191 0.000 2.513 279 S HA 0.596 5.066 4.470 -0.000 0.000 0.299 279 S C -0.718 173.920 174.600 0.063 0.000 1.087 279 S CA -0.877 57.242 58.200 -0.135 0.000 1.012 279 S CB 1.241 64.382 63.200 -0.099 0.000 1.044 279 S HN 0.602 nan 8.310 nan 0.000 0.485 280 W N 1.709 123.086 121.300 0.129 0.000 2.193 280 W HA 0.231 4.890 4.660 -0.000 0.000 0.338 280 W C 1.397 177.889 176.519 -0.044 0.000 1.310 280 W CA -0.825 56.538 57.345 0.030 0.000 1.243 280 W CB 0.456 29.932 29.460 0.026 0.000 1.165 280 W HN 0.518 nan 8.180 nan 0.000 0.566 281 V N 1.956 122.013 119.914 0.238 0.000 2.379 281 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 281 V C 0.601 176.647 176.094 -0.080 0.000 1.044 281 V CA 1.346 63.680 62.300 0.057 0.000 1.036 281 V CB -0.542 31.302 31.823 0.036 0.000 0.664 281 V HN 0.462 nan 8.190 nan 0.000 0.453 282 N N 1.376 120.003 118.700 -0.121 0.000 2.621 282 N HA 0.284 5.024 4.740 -0.000 0.000 0.237 282 N C -0.362 174.981 175.510 -0.278 0.000 0.997 282 N CA -0.106 52.774 53.050 -0.282 0.000 0.918 282 N CB 1.106 39.290 38.487 -0.506 0.000 1.122 282 N HN 0.478 nan 8.380 nan 0.000 0.510 283 K N 0.732 120.945 120.400 -0.312 0.000 2.118 283 K HA 0.365 4.685 4.320 -0.000 0.000 0.240 283 K C -0.351 176.230 176.600 -0.033 0.000 1.035 283 K CA -0.048 56.192 56.287 -0.078 0.000 0.899 283 K CB 0.684 33.073 32.500 -0.185 0.000 1.085 283 K HN 0.181 nan 8.250 nan 0.000 0.498 284 F N 1.581 121.683 119.950 0.254 0.000 2.444 284 F HA 0.257 4.784 4.527 -0.000 0.000 0.342 284 F C -1.904 174.090 175.800 0.325 0.000 1.121 284 F CA -2.855 55.302 58.000 0.261 0.000 0.997 284 F CB 1.073 40.146 39.000 0.121 0.000 1.130 284 F HN 0.243 nan 8.300 nan 0.000 0.454 285 P HA -0.018 nan 4.420 nan 0.000 0.266 285 P C 0.957 178.382 177.300 0.207 0.000 1.215 285 P CA 0.129 63.361 63.100 0.220 0.000 0.763 285 P CB 1.276 32.981 31.700 0.007 0.000 0.806 286 V N 2.661 122.686 119.914 0.186 0.000 2.469 286 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 286 V C 2.019 178.176 176.094 0.105 0.000 1.064 286 V CA 2.134 64.518 62.300 0.140 0.000 1.066 286 V CB -1.308 30.584 31.823 0.114 0.000 0.667 286 V HN 0.564 nan 8.190 nan 0.000 0.461 287 E N 0.022 120.274 120.200 0.086 0.000 2.347 287 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 287 E C 1.875 178.528 176.600 0.088 0.000 1.008 287 E CA 1.218 57.659 56.400 0.069 0.000 0.852 287 E CB -0.396 29.329 29.700 0.042 0.000 0.783 287 E HN 0.545 nan 8.360 nan 0.000 0.505 288 M N 1.376 121.044 119.600 0.114 0.000 2.595 288 M HA 0.087 4.566 4.480 -0.000 0.000 0.248 288 M C 0.431 176.888 176.300 0.263 0.000 1.119 288 M CA 0.493 55.885 55.300 0.153 0.000 1.079 288 M CB -0.689 32.000 32.600 0.149 0.000 1.472 288 M HN -0.165 nan 8.290 nan 0.000 0.501 289 T N 2.883 117.550 114.554 0.188 0.000 2.888 289 T HA 0.200 4.550 4.350 -0.000 0.000 0.301 289 T C 0.166 174.973 174.700 0.179 0.000 1.001 289 T CA 0.098 62.276 62.100 0.130 0.000 1.147 289 T CB 0.124 69.021 68.868 0.049 0.000 0.931 289 T HN 0.414 nan 8.240 nan 0.000 0.541 290 H N 0.815 119.919 119.070 0.056 0.000 2.990 290 H HA 0.384 4.939 4.556 -0.000 0.000 0.336 290 H C -1.056 174.325 175.328 0.088 0.000 1.306 290 H CA -1.181 54.907 56.048 0.067 0.000 1.118 290 H CB 0.675 30.484 29.762 0.079 0.000 1.856 290 H HN 0.285 nan 8.280 nan 0.000 0.538 291 N N 0.878 119.641 118.700 0.106 0.000 2.513 291 N HA 0.162 4.902 4.740 -0.000 0.000 0.268 291 N C -0.712 174.889 175.510 0.151 0.000 1.180 291 N CA 0.242 53.334 53.050 0.070 0.000 0.948 291 N CB 0.367 38.899 38.487 0.075 0.000 1.083 291 N HN 0.629 nan 8.380 nan 0.000 0.455 292 H N 0.343 119.412 119.070 -0.002 0.000 2.894 292 H HA 0.317 4.873 4.556 -0.000 0.000 0.367 292 H C -0.746 174.633 175.328 0.085 0.000 1.144 292 H CA -0.767 55.314 56.048 0.056 0.000 1.180 292 H CB 0.998 30.751 29.762 -0.016 0.000 1.758 292 H HN 0.365 nan 8.280 nan 0.000 0.541 293 N N 2.936 121.634 118.700 -0.003 0.000 2.483 293 N HA 0.059 4.799 4.740 -0.000 0.000 0.264 293 N C -1.169 174.492 175.510 0.252 0.000 1.197 293 N CA 0.418 53.522 53.050 0.091 0.000 0.927 293 N CB 0.473 38.949 38.487 -0.019 0.000 1.065 293 N HN 0.316 nan 8.380 nan 0.000 0.461 294 F N 1.713 121.713 119.950 0.084 0.000 2.493 294 F HA 0.337 4.863 4.527 -0.000 0.000 0.329 294 F C 0.314 176.146 175.800 0.053 0.000 1.126 294 F CA -1.224 56.829 58.000 0.088 0.000 0.937 294 F CB 1.094 40.147 39.000 0.087 0.000 1.146 294 F HN 0.252 nan 8.300 nan 0.000 0.442 295 R N 4.818 125.107 120.500 -0.352 0.000 2.351 295 R HA 0.270 4.610 4.340 -0.000 0.000 0.318 295 R C 0.111 176.384 176.300 -0.044 0.000 1.055 295 R CA 0.035 56.028 56.100 -0.179 0.000 0.968 295 R CB 0.355 30.516 30.300 -0.231 0.000 0.974 295 R HN 0.830 nan 8.270 nan 0.000 0.439 296 L N 3.358 124.643 121.223 0.103 0.000 2.298 296 L HA 0.253 4.593 4.340 -0.000 0.000 0.209 296 L C -0.237 176.683 176.870 0.084 0.000 1.084 296 L CA 0.984 55.920 54.840 0.160 0.000 0.816 296 L CB -0.714 41.428 42.059 0.137 0.000 0.967 296 L HN 0.931 nan 8.230 nan 0.000 0.460 297 N N -4.700 114.020 118.700 0.034 0.000 3.465 297 N HA -0.010 4.730 4.740 -0.000 0.000 0.244 297 N C 0.233 175.738 175.510 -0.009 0.000 1.454 297 N CA -0.464 52.596 53.050 0.016 0.000 0.865 297 N CB 0.140 38.646 38.487 0.031 0.000 1.439 297 N HN -0.265 nan 8.380 nan 0.000 0.480 298 E N -0.498 119.695 120.200 -0.012 0.000 2.273 298 E HA -0.045 4.305 4.350 -0.000 0.000 0.198 298 E C 1.084 177.674 176.600 -0.017 0.000 1.002 298 E CA 1.621 58.008 56.400 -0.022 0.000 0.828 298 E CB 0.091 29.781 29.700 -0.018 0.000 0.747 298 E HN 0.510 nan 8.360 nan 0.000 0.491 299 R N -0.485 120.010 120.500 -0.009 0.000 2.142 299 R HA 0.152 4.492 4.340 -0.000 0.000 0.204 299 R C 0.352 176.647 176.300 -0.007 0.000 1.059 299 R CA 0.710 56.804 56.100 -0.009 0.000 1.055 299 R CB 0.295 30.590 30.300 -0.008 0.000 0.976 299 R HN 0.196 nan 8.270 nan 0.000 0.483 300 E N 0.288 120.488 120.200 -0.001 0.000 2.263 300 E HA 0.544 4.893 4.350 -0.000 0.000 0.264 300 E C -1.124 175.490 176.600 0.022 0.000 0.923 300 E CA -0.957 55.446 56.400 0.006 0.000 0.802 300 E CB 2.519 32.221 29.700 0.003 0.000 1.228 300 E HN -0.255 nan 8.360 nan 0.000 0.417 301 V N 1.377 121.308 119.914 0.028 0.000 2.709 301 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 301 V C -0.403 175.733 176.094 0.070 0.000 1.062 301 V CA -0.732 61.600 62.300 0.052 0.000 0.901 301 V CB 1.781 33.619 31.823 0.025 0.000 1.003 301 V HN 0.693 nan 8.190 nan 0.000 0.425 302 V N 1.326 121.313 119.914 0.122 0.000 3.001 302 V HA 0.754 4.874 4.120 -0.000 0.000 0.314 302 V C -0.677 175.490 176.094 0.121 0.000 1.099 302 V CA -1.085 61.274 62.300 0.099 0.000 0.989 302 V CB 2.296 34.168 31.823 0.082 0.000 1.040 302 V HN 0.646 nan 8.190 nan 0.000 0.434 303 K N 2.128 122.573 120.400 0.075 0.000 2.205 303 K HA 0.700 5.020 4.320 -0.000 0.000 0.279 303 K C -0.356 176.279 176.600 0.058 0.000 1.027 303 K CA -0.082 56.250 56.287 0.075 0.000 0.932 303 K CB 1.507 34.035 32.500 0.046 0.000 1.032 303 K HN 1.190 nan 8.250 nan 0.000 0.466 304 V N -1.378 118.577 119.914 0.069 0.000 3.130 304 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 304 V C -0.182 175.909 176.094 -0.005 0.000 1.158 304 V CA -1.024 61.283 62.300 0.012 0.000 1.029 304 V CB 2.087 33.886 31.823 -0.040 0.000 1.057 304 V HN 0.564 nan 8.190 nan 0.000 0.436 305 S N 3.316 118.994 115.700 -0.037 0.000 2.429 305 S HA 0.493 4.963 4.470 -0.000 0.000 0.292 305 S C -0.270 174.262 174.600 -0.113 0.000 1.183 305 S CA -0.028 58.131 58.200 -0.068 0.000 1.088 305 S CB -0.022 63.145 63.200 -0.054 0.000 1.018 305 S HN 0.831 nan 8.310 nan 0.000 0.511 306 M N 5.192 124.663 119.600 -0.215 0.000 2.205 306 M HA 0.473 4.953 4.480 -0.000 0.000 0.344 306 M C -0.669 175.462 176.300 -0.281 0.000 1.085 306 M CA -0.193 54.940 55.300 -0.279 0.000 1.001 306 M CB 0.692 33.047 32.600 -0.407 0.000 1.626 306 M HN 0.523 nan 8.290 nan 0.000 0.442 307 M N 3.080 122.551 119.600 -0.215 0.000 2.359 307 M HA 0.424 4.904 4.480 -0.000 0.000 0.322 307 M C -0.577 175.774 176.300 0.085 0.000 1.166 307 M CA -0.357 54.864 55.300 -0.133 0.000 1.067 307 M CB 1.423 33.704 32.600 -0.531 0.000 1.523 307 M HN 0.620 nan 8.290 nan 0.000 0.467 308 Q N 0.639 120.621 119.800 0.303 0.000 2.289 308 Q HA 0.541 4.881 4.340 -0.000 0.000 0.270 308 Q C -1.506 174.684 176.000 0.317 0.000 1.038 308 Q CA -0.274 55.711 55.803 0.302 0.000 0.812 308 Q CB 2.699 31.583 28.738 0.242 0.000 1.300 308 Q HN 0.824 nan 8.270 nan 0.000 0.427 309 T N 1.663 116.326 114.554 0.182 0.000 2.731 309 T HA 0.616 4.966 4.350 -0.000 0.000 0.300 309 T C -1.769 172.951 174.700 0.033 0.000 1.283 309 T CA -0.487 61.630 62.100 0.029 0.000 1.005 309 T CB 1.502 70.160 68.868 -0.349 0.000 1.420 309 T HN 0.502 nan 8.240 nan 0.000 0.503 310 K N 0.058 120.494 120.400 0.059 0.000 2.477 310 K HA 0.761 5.081 4.320 -0.000 0.000 0.255 310 K C -0.573 176.097 176.600 0.117 0.000 0.952 310 K CA -0.920 55.431 56.287 0.107 0.000 0.826 310 K CB 2.250 34.782 32.500 0.053 0.000 1.331 310 K HN 0.995 nan 8.250 nan 0.000 0.437 311 G N 0.798 109.671 108.800 0.121 0.000 2.341 311 G HA2 0.031 3.991 3.960 -0.000 0.000 0.293 311 G HA3 0.031 3.991 3.960 -0.000 0.000 0.293 311 G C -1.894 172.849 174.900 -0.262 0.000 1.298 311 G CA -0.976 44.030 45.100 -0.157 0.000 0.868 311 G HN 0.439 nan 8.290 nan 0.000 0.540 312 N N 0.047 118.460 118.700 -0.480 0.000 2.426 312 N HA 0.702 5.442 4.740 -0.000 0.000 0.275 312 N C -1.331 173.838 175.510 -0.569 0.000 1.019 312 N CA 0.241 53.098 53.050 -0.322 0.000 0.941 312 N CB 1.122 39.493 38.487 -0.192 0.000 1.123 312 N HN 0.303 nan 8.380 nan 0.000 0.486 313 F N 0.650 120.563 119.950 -0.062 0.000 2.599 313 F HA 0.463 4.990 4.527 -0.000 0.000 0.311 313 F C 0.179 175.941 175.800 -0.065 0.000 1.076 313 F CA -0.921 57.036 58.000 -0.073 0.000 0.937 313 F CB 1.601 40.539 39.000 -0.104 0.000 1.282 313 F HN -0.003 nan 8.300 nan 0.000 0.460 314 L N 2.304 123.609 121.223 0.137 0.000 2.357 314 L HA 0.875 5.215 4.340 -0.000 0.000 0.273 314 L C -0.157 176.720 176.870 0.011 0.000 1.080 314 L CA -0.630 54.241 54.840 0.052 0.000 0.803 314 L CB 1.475 43.554 42.059 0.034 0.000 1.174 314 L HN 0.832 nan 8.230 nan 0.000 0.443 315 A N 1.924 124.718 122.820 -0.043 0.000 2.612 315 A HA 0.904 5.224 4.320 -0.000 0.000 0.293 315 A C -1.453 176.057 177.584 -0.124 0.000 1.075 315 A CA -0.147 51.810 52.037 -0.134 0.000 0.680 315 A CB 1.775 20.645 19.000 -0.217 0.000 1.279 315 A HN 0.796 nan 8.150 nan 0.000 0.411 316 A N 0.630 123.341 122.820 -0.181 0.000 2.532 316 A HA 0.881 5.201 4.320 -0.000 0.000 0.290 316 A C -0.891 176.576 177.584 -0.195 0.000 1.143 316 A CA -0.544 51.410 52.037 -0.138 0.000 0.728 316 A CB 1.369 20.326 19.000 -0.072 0.000 1.317 316 A HN 1.012 nan 8.150 nan 0.000 0.414 317 N N 0.659 119.288 118.700 -0.117 0.000 2.258 317 N HA 0.323 5.063 4.740 -0.000 0.000 0.299 317 N C -2.136 173.350 175.510 -0.041 0.000 1.047 317 N CA -0.307 52.680 53.050 -0.105 0.000 0.814 317 N CB 1.753 40.202 38.487 -0.064 0.000 1.413 317 N HN 0.598 nan 8.380 nan 0.000 0.478 318 D N 2.647 123.026 120.400 -0.035 0.000 2.453 318 D HA 0.065 4.704 4.640 -0.000 0.000 0.238 318 D C 0.602 176.938 176.300 0.060 0.000 1.088 318 D CA -0.163 53.884 54.000 0.078 0.000 0.854 318 D CB 1.627 42.538 40.800 0.185 0.000 1.076 318 D HN 0.569 nan 8.370 nan 0.000 0.533 319 Q N 3.189 123.022 119.800 0.055 0.000 2.083 319 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 319 Q C 0.909 176.940 176.000 0.052 0.000 0.969 319 Q CA 1.379 57.206 55.803 0.040 0.000 0.838 319 Q CB 0.388 29.142 28.738 0.028 0.000 0.900 319 Q HN 0.614 nan 8.270 nan 0.000 0.436 320 E N 0.220 120.459 120.200 0.065 0.000 2.051 320 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 320 E C 2.025 178.668 176.600 0.072 0.000 0.991 320 E CA 1.254 57.691 56.400 0.061 0.000 0.799 320 E CB -0.041 29.694 29.700 0.059 0.000 0.748 320 E HN 0.312 nan 8.360 nan 0.000 0.449 321 L N 0.481 121.765 121.223 0.102 0.000 2.558 321 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 321 L C 0.134 177.063 176.870 0.098 0.000 1.128 321 L CA -0.157 54.749 54.840 0.109 0.000 0.868 321 L CB -0.177 41.982 42.059 0.167 0.000 1.006 321 L HN 0.122 nan 8.230 nan 0.000 0.454 322 D N 0.326 120.776 120.400 0.084 0.000 2.927 322 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 322 D C -0.836 175.515 176.300 0.084 0.000 1.163 322 D CA 0.281 54.327 54.000 0.076 0.000 0.801 322 D CB -0.932 39.929 40.800 0.101 0.000 0.975 322 D HN 0.193 nan 8.370 nan 0.000 0.413 323 C N 1.515 120.836 119.300 0.035 0.000 2.994 323 C HA 0.624 5.083 4.460 -0.000 0.000 0.304 323 C C -0.233 174.687 174.990 -0.117 0.000 1.273 323 C CA -1.012 57.996 59.018 -0.017 0.000 1.537 323 C CB 2.130 29.834 27.740 -0.060 0.000 2.001 323 C HN 0.374 nan 8.230 nan 0.000 0.471 324 D N 0.934 121.247 120.400 -0.145 0.000 2.248 324 D HA 0.662 5.302 4.640 -0.000 0.000 0.246 324 D C -1.173 174.854 176.300 -0.455 0.000 1.027 324 D CA -0.041 53.784 54.000 -0.290 0.000 0.853 324 D CB 1.973 42.616 40.800 -0.261 0.000 1.243 324 D HN 0.275 nan 8.370 nan 0.000 0.462 325 I N 2.137 122.382 120.570 -0.541 0.000 2.468 325 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 325 I C -0.838 175.026 176.117 -0.421 0.000 1.039 325 I CA -0.620 60.358 61.300 -0.536 0.000 1.074 325 I CB 1.819 39.395 38.000 -0.707 0.000 1.228 325 I HN 0.091 nan 8.210 nan 0.000 0.436 326 L N 6.115 127.113 121.223 -0.375 0.000 2.313 326 L HA 0.566 4.906 4.340 -0.000 0.000 0.283 326 L C -0.348 176.445 176.870 -0.129 0.000 1.013 326 L CA -0.113 54.539 54.840 -0.313 0.000 0.816 326 L CB 1.564 43.364 42.059 -0.432 0.000 1.236 326 L HN 0.693 nan 8.230 nan 0.000 0.419 327 Q N 3.975 123.757 119.800 -0.030 0.000 2.314 327 Q HA 0.506 4.846 4.340 -0.000 0.000 0.259 327 Q C -1.661 174.430 176.000 0.153 0.000 0.951 327 Q CA -0.689 55.168 55.803 0.090 0.000 0.909 327 Q CB 1.111 29.924 28.738 0.125 0.000 1.236 327 Q HN 0.620 nan 8.270 nan 0.000 0.444 328 L N 4.110 125.409 121.223 0.127 0.000 2.277 328 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 328 L C -0.415 176.549 176.870 0.156 0.000 1.028 328 L CA -0.296 54.593 54.840 0.081 0.000 0.835 328 L CB 1.236 43.151 42.059 -0.240 0.000 1.215 328 L HN 0.640 nan 8.230 nan 0.000 0.425 329 E N 2.249 122.558 120.200 0.183 0.000 2.316 329 E HA 0.280 4.629 4.350 -0.000 0.000 0.275 329 E C -1.195 175.568 176.600 0.272 0.000 1.029 329 E CA 0.234 56.774 56.400 0.233 0.000 0.871 329 E CB 0.474 30.282 29.700 0.181 0.000 1.022 329 E HN 0.269 nan 8.360 nan 0.000 0.418 330 Y N 1.278 121.789 120.300 0.351 0.000 2.453 330 Y HA 0.347 4.897 4.550 -0.000 0.000 0.326 330 Y C 0.092 176.100 175.900 0.180 0.000 1.186 330 Y CA -1.237 57.008 58.100 0.241 0.000 1.200 330 Y CB 1.163 39.719 38.460 0.160 0.000 1.247 330 Y HN 0.161 nan 8.280 nan 0.000 0.482 331 V N 1.779 121.870 119.914 0.296 0.000 2.585 331 V HA 0.302 4.422 4.120 -0.000 0.000 0.296 331 V C 0.790 177.033 176.094 0.247 0.000 1.035 331 V CA 1.249 63.663 62.300 0.190 0.000 1.084 331 V CB 0.237 32.082 31.823 0.037 0.000 0.953 331 V HN 1.086 nan 8.190 nan 0.000 0.483 332 G N 3.279 112.259 108.800 0.300 0.000 2.168 332 G HA2 0.155 4.115 3.960 -0.000 0.000 0.197 332 G HA3 0.155 4.115 3.960 -0.000 0.000 0.197 332 G C 0.819 175.977 174.900 0.430 0.000 0.997 332 G CA -0.137 45.222 45.100 0.432 0.000 0.658 332 G HN 2.193 nan 8.290 nan 0.000 0.513 333 G N -0.712 108.290 108.800 0.337 0.000 2.204 333 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.244 333 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.244 333 G C 0.014 174.887 174.900 -0.046 0.000 1.062 333 G CA 0.435 45.729 45.100 0.325 0.000 0.798 333 G HN 1.377 nan 8.290 nan 0.000 0.496 334 I N 0.656 121.177 120.570 -0.083 0.000 2.582 334 I HA 0.659 4.828 4.170 -0.000 0.000 0.292 334 I C 0.174 176.366 176.117 0.125 0.000 1.066 334 I CA -0.548 60.616 61.300 -0.225 0.000 1.053 334 I CB 2.414 40.256 38.000 -0.264 0.000 1.241 334 I HN 0.420 nan 8.210 nan 0.000 0.421 335 S N 6.124 121.895 115.700 0.118 0.000 2.564 335 S HA 0.675 5.145 4.470 -0.000 0.000 0.274 335 S C -0.886 173.976 174.600 0.437 0.000 1.124 335 S CA -0.884 57.537 58.200 0.368 0.000 0.869 335 S CB 2.282 65.750 63.200 0.446 0.000 1.105 335 S HN 0.660 nan 8.310 nan 0.000 0.472 336 M N 2.721 122.565 119.600 0.407 0.000 2.205 336 M HA 0.550 5.030 4.480 -0.000 0.000 0.344 336 M C -2.097 174.416 176.300 0.356 0.000 1.085 336 M CA -0.938 54.636 55.300 0.458 0.000 1.001 336 M CB 0.854 33.755 32.600 0.502 0.000 1.626 336 M HN 0.710 nan 8.290 nan 0.000 0.442 337 L N 6.165 127.626 121.223 0.395 0.000 2.282 337 L HA 0.482 4.821 4.340 -0.000 0.000 0.288 337 L C -0.582 176.445 176.870 0.260 0.000 1.033 337 L CA -0.149 54.867 54.840 0.295 0.000 0.807 337 L CB 1.419 43.704 42.059 0.377 0.000 1.209 337 L HN 0.591 nan 8.230 nan 0.000 0.423 338 I N 5.267 125.895 120.570 0.097 0.000 2.330 338 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 338 I C -0.338 175.747 176.117 -0.053 0.000 1.001 338 I CA -0.477 60.855 61.300 0.053 0.000 1.193 338 I CB 1.513 39.434 38.000 -0.131 0.000 1.345 338 I HN 0.121 nan 8.210 nan 0.000 0.461 339 V N 7.583 127.522 119.914 0.041 0.000 2.311 339 V HA 0.301 4.421 4.120 -0.000 0.000 0.275 339 V C 0.192 176.325 176.094 0.065 0.000 1.022 339 V CA -0.652 61.589 62.300 -0.098 0.000 0.830 339 V CB 1.615 33.372 31.823 -0.110 0.000 1.012 339 V HN 0.414 nan 8.190 nan 0.000 0.452 340 V N 7.742 127.675 119.914 0.031 0.000 2.293 340 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 340 V C -2.032 174.134 176.094 0.119 0.000 1.021 340 V CA -1.815 60.578 62.300 0.156 0.000 0.815 340 V CB 1.310 33.283 31.823 0.251 0.000 1.025 340 V HN 0.667 nan 8.190 nan 0.000 0.448 341 P HA 0.080 nan 4.420 nan 0.000 0.271 341 P C 0.368 177.744 177.300 0.127 0.000 1.216 341 P CA 0.077 63.239 63.100 0.103 0.000 0.776 341 P CB 1.226 32.978 31.700 0.086 0.000 0.881 342 H N 3.238 122.330 119.070 0.037 0.000 2.357 342 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 342 H C 0.252 175.586 175.328 0.009 0.000 1.082 342 H CA 1.653 57.715 56.048 0.024 0.000 1.342 342 H CB 0.301 30.077 29.762 0.024 0.000 1.389 342 H HN 0.297 nan 8.280 nan 0.000 0.511 343 K N -0.132 120.209 120.400 -0.098 0.000 2.156 343 K HA 0.150 4.470 4.320 -0.000 0.000 0.250 343 K C 0.952 177.513 176.600 -0.064 0.000 0.955 343 K CA -0.870 55.322 56.287 -0.157 0.000 0.855 343 K CB 1.665 34.113 32.500 -0.086 0.000 1.101 343 K HN 0.008 nan 8.250 nan 0.000 0.434 344 M N 0.821 120.380 119.600 -0.068 0.000 2.080 344 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 344 M C 2.027 178.328 176.300 0.001 0.000 1.068 344 M CA 1.981 57.266 55.300 -0.026 0.000 1.109 344 M CB -1.414 31.171 32.600 -0.026 0.000 1.342 344 M HN 0.738 nan 8.290 nan 0.000 0.405 345 S N -0.557 115.142 115.700 -0.002 0.000 2.547 345 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 345 S C 1.949 176.564 174.600 0.024 0.000 0.980 345 S CA 0.884 59.091 58.200 0.013 0.000 0.941 345 S CB -1.080 62.126 63.200 0.009 0.000 0.763 345 S HN 0.546 nan 8.310 nan 0.000 0.532 346 G N 1.364 110.180 108.800 0.027 0.000 2.448 346 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.218 346 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.218 346 G C 1.242 176.175 174.900 0.055 0.000 1.135 346 G CA 0.832 45.959 45.100 0.046 0.000 0.784 346 G HN 0.470 nan 8.290 nan 0.000 0.543 347 M N 1.046 120.677 119.600 0.052 0.000 2.065 347 M HA 0.026 4.506 4.480 -0.000 0.000 0.259 347 M C 2.303 178.641 176.300 0.062 0.000 1.069 347 M CA 1.820 57.158 55.300 0.063 0.000 1.110 347 M CB -0.493 32.145 32.600 0.063 0.000 1.328 347 M HN 0.211 nan 8.290 nan 0.000 0.405 348 K N -1.310 119.120 120.400 0.051 0.000 2.044 348 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 348 K C 1.686 178.313 176.600 0.044 0.000 1.049 348 K CA 2.192 58.506 56.287 0.045 0.000 0.927 348 K CB -0.381 32.139 32.500 0.033 0.000 0.713 348 K HN 0.462 nan 8.250 nan 0.000 0.443 349 T N 2.641 117.220 114.554 0.043 0.000 2.708 349 T HA -0.146 4.203 4.350 -0.000 0.000 0.266 349 T C 1.614 176.340 174.700 0.043 0.000 1.037 349 T CA 1.139 63.263 62.100 0.040 0.000 1.146 349 T CB -0.224 68.670 68.868 0.043 0.000 0.865 349 T HN 0.197 nan 8.240 nan 0.000 0.435 350 L N 1.586 122.844 121.223 0.058 0.000 2.012 350 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 350 L C 2.155 179.039 176.870 0.025 0.000 1.073 350 L CA 2.036 56.915 54.840 0.065 0.000 0.748 350 L CB -0.934 41.183 42.059 0.097 0.000 0.891 350 L HN 0.375 nan 8.230 nan 0.000 0.431 351 E N -0.152 120.075 120.200 0.046 0.000 2.153 351 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 351 E C 2.126 178.761 176.600 0.057 0.000 0.988 351 E CA 1.179 57.622 56.400 0.071 0.000 0.811 351 E CB -0.066 29.743 29.700 0.182 0.000 0.746 351 E HN 0.659 nan 8.360 nan 0.000 0.466 352 A N 0.546 123.390 122.820 0.039 0.000 1.970 352 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 352 A C 1.970 179.555 177.584 0.002 0.000 1.170 352 A CA 0.995 53.048 52.037 0.026 0.000 0.645 352 A CB 0.009 19.023 19.000 0.023 0.000 0.816 352 A HN 0.038 nan 8.150 nan 0.000 0.447 353 Q N -1.250 118.541 119.800 -0.016 0.000 2.402 353 Q HA 0.235 4.575 4.340 -0.000 0.000 0.206 353 Q C 0.273 176.203 176.000 -0.118 0.000 0.919 353 Q CA -0.145 55.632 55.803 -0.043 0.000 0.923 353 Q CB -0.155 28.571 28.738 -0.021 0.000 1.048 353 Q HN 0.502 nan 8.270 nan 0.000 0.515 354 L N 1.867 122.977 121.223 -0.188 0.000 2.628 354 L HA 0.126 4.465 4.340 -0.000 0.000 0.274 354 L C -0.074 176.533 176.870 -0.440 0.000 1.209 354 L CA 0.962 55.538 54.840 -0.439 0.000 0.930 354 L CB -0.058 41.613 42.059 -0.646 0.000 1.183 354 L HN 0.276 nan 8.230 nan 0.000 0.492 355 T N 1.754 116.077 114.554 -0.384 0.000 2.816 355 T HA 0.529 4.878 4.350 -0.000 0.000 0.299 355 T C -2.309 172.429 174.700 0.063 0.000 1.230 355 T CA -1.252 60.848 62.100 -0.001 0.000 1.007 355 T CB 1.540 70.402 68.868 -0.011 0.000 1.289 355 T HN 0.243 nan 8.240 nan 0.000 0.508 356 P HA 0.006 nan 4.420 nan 0.000 0.218 356 P C 1.496 178.800 177.300 0.008 0.000 1.148 356 P CA 0.981 64.189 63.100 0.180 0.000 0.822 356 P CB 0.071 31.860 31.700 0.149 0.000 0.784 357 R N -0.733 119.747 120.500 -0.033 0.000 2.073 357 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 357 R C 2.138 178.319 176.300 -0.197 0.000 1.134 357 R CA 1.234 57.287 56.100 -0.079 0.000 0.952 357 R CB -1.443 28.819 30.300 -0.062 0.000 0.850 357 R HN 0.092 nan 8.270 nan 0.000 0.433 358 V N 0.783 120.507 119.914 -0.316 0.000 2.255 358 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 358 V C 2.390 177.896 176.094 -0.979 0.000 1.051 358 V CA 1.816 63.750 62.300 -0.609 0.000 1.018 358 V CB -0.389 31.011 31.823 -0.705 0.000 0.641 358 V HN 0.139 nan 8.190 nan 0.000 0.445 359 V N -0.071 119.363 119.914 -0.799 0.000 2.332 359 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 359 V C 2.517 178.484 176.094 -0.212 0.000 1.055 359 V CA 2.329 64.301 62.300 -0.546 0.000 1.038 359 V CB -0.717 31.049 31.823 -0.096 0.000 0.651 359 V HN 0.631 nan 8.190 nan 0.000 0.450 360 E N 0.683 120.786 120.200 -0.162 0.000 2.070 360 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 360 E C 2.392 178.967 176.600 -0.042 0.000 1.004 360 E CA 1.805 58.162 56.400 -0.071 0.000 0.805 360 E CB -0.370 29.303 29.700 -0.045 0.000 0.744 360 E HN 0.445 nan 8.360 nan 0.000 0.451 361 R N -0.535 119.906 120.500 -0.099 0.000 2.083 361 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 361 R C 1.930 178.305 176.300 0.126 0.000 1.137 361 R CA 1.824 57.911 56.100 -0.022 0.000 0.951 361 R CB -0.516 29.739 30.300 -0.074 0.000 0.851 361 R HN 0.320 nan 8.270 nan 0.000 0.434 362 W N 1.418 122.713 121.300 -0.009 0.000 2.335 362 W HA -0.178 4.482 4.660 -0.000 0.000 0.311 362 W C 2.289 178.798 176.519 -0.016 0.000 1.213 362 W CA 0.528 57.866 57.345 -0.012 0.000 1.274 362 W CB -1.123 28.335 29.460 -0.004 0.000 1.148 362 W HN 0.243 nan 8.180 nan 0.000 0.498 363 Q N 0.509 120.444 119.800 0.225 0.000 2.061 363 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 363 Q C 1.933 177.972 176.000 0.065 0.000 0.984 363 Q CA 1.337 57.204 55.803 0.107 0.000 0.846 363 Q CB -0.697 28.067 28.738 0.043 0.000 0.902 363 Q HN 0.235 nan 8.270 nan 0.000 0.421 364 K N 0.741 121.175 120.400 0.056 0.000 2.211 364 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 364 K C 1.940 178.563 176.600 0.038 0.000 1.050 364 K CA 1.152 57.459 56.287 0.035 0.000 0.945 364 K CB -0.211 32.303 32.500 0.024 0.000 0.732 364 K HN 0.269 nan 8.250 nan 0.000 0.451 365 S N -0.505 115.232 115.700 0.062 0.000 2.577 365 S HA 0.176 4.646 4.470 -0.000 0.000 0.219 365 S C 0.808 175.426 174.600 0.031 0.000 0.962 365 S CA -0.417 57.812 58.200 0.049 0.000 0.921 365 S CB -0.145 63.096 63.200 0.069 0.000 0.789 365 S HN 0.075 nan 8.310 nan 0.000 0.497 366 M N 3.524 123.142 119.600 0.031 0.000 2.233 366 M HA 0.290 4.770 4.480 -0.000 0.000 0.350 366 M C 0.011 176.311 176.300 0.001 0.000 1.176 366 M CA 0.414 55.720 55.300 0.010 0.000 1.150 366 M CB 0.940 33.552 32.600 0.019 0.000 1.530 366 M HN 0.437 nan 8.290 nan 0.000 0.459 367 T N 0.583 115.132 114.554 -0.009 0.000 2.916 367 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 367 T C -0.763 173.936 174.700 -0.001 0.000 1.055 367 T CA -1.136 60.961 62.100 -0.005 0.000 1.009 367 T CB 1.330 70.194 68.868 -0.007 0.000 1.118 367 T HN 0.589 nan 8.240 nan 0.000 0.497 368 N N 0.396 119.097 118.700 0.002 0.000 2.426 368 N HA 0.636 5.376 4.740 -0.000 0.000 0.275 368 N C -0.870 174.647 175.510 0.012 0.000 1.019 368 N CA -0.488 52.567 53.050 0.008 0.000 0.941 368 N CB 0.708 39.193 38.487 -0.004 0.000 1.123 368 N HN 0.531 nan 8.380 nan 0.000 0.486 369 R N 0.521 121.040 120.500 0.031 0.000 2.799 369 R HA 0.523 4.863 4.340 -0.000 0.000 0.270 369 R C -1.053 175.283 176.300 0.060 0.000 1.010 369 R CA -0.602 55.520 56.100 0.037 0.000 0.916 369 R CB 1.291 31.614 30.300 0.038 0.000 1.228 369 R HN 0.454 nan 8.270 nan 0.000 0.469 370 T N 2.783 117.367 114.554 0.050 0.000 2.762 370 T HA 0.519 4.869 4.350 -0.000 0.000 0.303 370 T C -0.374 174.387 174.700 0.100 0.000 0.977 370 T CA -0.555 61.581 62.100 0.060 0.000 0.961 370 T CB 0.134 69.018 68.868 0.027 0.000 0.944 370 T HN 0.257 nan 8.240 nan 0.000 0.481 371 R N 1.843 122.460 120.500 0.195 0.000 2.778 371 R HA 0.537 4.877 4.340 -0.000 0.000 0.277 371 R C -0.354 176.033 176.300 0.145 0.000 0.977 371 R CA -1.036 55.157 56.100 0.154 0.000 0.950 371 R CB 1.901 32.272 30.300 0.118 0.000 1.165 371 R HN 0.528 nan 8.270 nan 0.000 0.474 372 E N 1.945 122.184 120.200 0.065 0.000 2.167 372 E HA 0.255 4.604 4.350 -0.000 0.000 0.284 372 E C -1.195 175.397 176.600 -0.013 0.000 1.016 372 E CA -0.556 55.868 56.400 0.041 0.000 0.817 372 E CB 1.198 30.917 29.700 0.031 0.000 1.080 372 E HN 0.256 nan 8.360 nan 0.000 0.397 373 V N 6.227 126.104 119.914 -0.061 0.000 2.444 373 V HA 0.287 4.407 4.120 -0.000 0.000 0.294 373 V C -0.636 175.467 176.094 0.015 0.000 1.022 373 V CA -0.803 61.417 62.300 -0.133 0.000 0.850 373 V CB 1.274 32.791 31.823 -0.511 0.000 0.992 373 V HN 0.630 nan 8.190 nan 0.000 0.426 374 L N 6.229 127.440 121.223 -0.019 0.000 2.272 374 L HA 0.657 4.997 4.340 -0.000 0.000 0.289 374 L C -0.574 176.253 176.870 -0.073 0.000 1.032 374 L CA -0.068 54.753 54.840 -0.031 0.000 0.810 374 L CB 1.456 43.430 42.059 -0.141 0.000 1.205 374 L HN 0.549 nan 8.230 nan 0.000 0.422 375 L N 6.787 127.959 121.223 -0.085 0.000 2.436 375 L HA 0.766 5.106 4.340 -0.000 0.000 0.268 375 L C -2.597 174.181 176.870 -0.153 0.000 0.974 375 L CA -1.569 53.185 54.840 -0.145 0.000 0.826 375 L CB 2.409 44.343 42.059 -0.207 0.000 1.291 375 L HN 0.290 nan 8.230 nan 0.000 0.406 376 P HA 0.212 nan 4.420 nan 0.000 0.275 376 P C -1.483 175.867 177.300 0.083 0.000 1.227 376 P CA -0.387 62.732 63.100 0.032 0.000 0.781 376 P CB 0.679 32.441 31.700 0.104 0.000 0.906 377 K N 3.004 123.386 120.400 -0.030 0.000 2.126 377 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 377 K C -0.023 176.610 176.600 0.056 0.000 1.007 377 K CA -0.347 55.880 56.287 -0.099 0.000 0.928 377 K CB 0.466 32.868 32.500 -0.164 0.000 1.013 377 K HN 0.503 nan 8.250 nan 0.000 0.473 378 F N -2.029 117.868 119.950 -0.088 0.000 2.779 378 F HA 0.577 5.104 4.527 -0.000 0.000 0.316 378 F C -1.630 174.102 175.800 -0.114 0.000 1.164 378 F CA -1.303 56.639 58.000 -0.096 0.000 0.924 378 F CB 1.738 40.687 39.000 -0.085 0.000 1.348 378 F HN 0.515 nan 8.300 nan 0.000 0.467 379 K N 2.027 122.510 120.400 0.139 0.000 2.652 379 K HA 0.582 4.902 4.320 -0.000 0.000 0.249 379 K C -2.393 174.240 176.600 0.055 0.000 0.986 379 K CA -0.575 55.712 56.287 0.001 0.000 0.867 379 K CB 1.358 33.824 32.500 -0.057 0.000 1.201 379 K HN 0.660 nan 8.250 nan 0.000 0.450 380 L N 3.419 124.647 121.223 0.008 0.000 2.295 380 L HA 0.441 4.781 4.340 -0.000 0.000 0.285 380 L C -0.471 176.370 176.870 -0.048 0.000 1.035 380 L CA -0.057 54.779 54.840 -0.007 0.000 0.806 380 L CB 1.323 43.372 42.059 -0.016 0.000 1.214 380 L HN 0.669 nan 8.230 nan 0.000 0.426 381 E N 3.726 123.941 120.200 0.025 0.000 2.402 381 E HA 0.353 4.703 4.350 -0.000 0.000 0.244 381 E C -0.882 175.738 176.600 0.034 0.000 0.945 381 E CA -0.715 55.706 56.400 0.035 0.000 0.774 381 E CB 1.455 31.160 29.700 0.008 0.000 1.296 381 E HN 0.248 nan 8.360 nan 0.000 0.414 382 K N 1.824 122.273 120.400 0.081 0.000 2.259 382 K HA 0.516 4.836 4.320 -0.000 0.000 0.249 382 K C -0.748 175.731 176.600 -0.202 0.000 0.942 382 K CA -1.108 55.105 56.287 -0.123 0.000 0.816 382 K CB 1.751 34.204 32.500 -0.079 0.000 1.155 382 K HN 0.272 nan 8.250 nan 0.000 0.428 383 N N 1.695 120.130 118.700 -0.442 0.000 2.571 383 N HA 0.284 5.024 4.740 -0.000 0.000 0.286 383 N C -1.931 173.410 175.510 -0.280 0.000 1.138 383 N CA -0.317 52.595 53.050 -0.230 0.000 0.859 383 N CB 0.500 38.931 38.487 -0.094 0.000 1.414 383 N HN 0.420 nan 8.380 nan 0.000 0.529 384 Y N 0.783 121.158 120.300 0.125 0.000 2.562 384 Y HA 0.483 5.033 4.550 -0.000 0.000 0.343 384 Y C 0.241 176.200 175.900 0.097 0.000 1.025 384 Y CA -1.193 56.959 58.100 0.087 0.000 1.082 384 Y CB 1.471 39.969 38.460 0.063 0.000 1.264 384 Y HN 0.439 nan 8.280 nan 0.000 0.478 385 N N 1.556 120.387 118.700 0.218 0.000 2.501 385 N HA 0.273 5.013 4.740 -0.000 0.000 0.245 385 N C -0.424 175.100 175.510 0.022 0.000 0.974 385 N CA -0.251 52.875 53.050 0.127 0.000 0.941 385 N CB 0.619 39.142 38.487 0.060 0.000 1.122 385 N HN 0.754 nan 8.380 nan 0.000 0.507 386 L N 2.698 123.893 121.223 -0.047 0.000 2.610 386 L HA 0.026 4.366 4.340 -0.000 0.000 0.232 386 L C 1.658 178.343 176.870 -0.309 0.000 1.149 386 L CA 0.012 54.692 54.840 -0.267 0.000 0.872 386 L CB -0.125 41.583 42.059 -0.585 0.000 0.992 386 L HN 0.412 nan 8.230 nan 0.000 0.447 387 V N 0.172 119.904 119.914 -0.303 0.000 2.231 387 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 387 V C 2.477 178.293 176.094 -0.463 0.000 1.054 387 V CA 2.014 63.936 62.300 -0.631 0.000 1.015 387 V CB -0.366 31.061 31.823 -0.660 0.000 0.638 387 V HN 0.411 nan 8.190 nan 0.000 0.444 388 E N 0.442 120.474 120.200 -0.280 0.000 2.070 388 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 388 E C 2.455 178.965 176.600 -0.149 0.000 1.004 388 E CA 1.835 58.125 56.400 -0.182 0.000 0.805 388 E CB -0.589 29.032 29.700 -0.131 0.000 0.744 388 E HN 0.593 nan 8.360 nan 0.000 0.451 389 S N 0.244 115.842 115.700 -0.170 0.000 2.353 389 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 389 S C 1.993 176.531 174.600 -0.103 0.000 1.035 389 S CA 1.061 59.165 58.200 -0.160 0.000 1.025 389 S CB -0.375 62.691 63.200 -0.224 0.000 0.902 389 S HN 0.190 nan 8.310 nan 0.000 0.440 390 L N 0.999 122.171 121.223 -0.085 0.000 2.127 390 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 390 L C 2.454 179.401 176.870 0.128 0.000 1.089 390 L CA 1.185 56.063 54.840 0.065 0.000 0.757 390 L CB -0.438 41.752 42.059 0.217 0.000 0.899 390 L HN 0.274 nan 8.230 nan 0.000 0.434 391 K N -0.396 120.047 120.400 0.072 0.000 2.031 391 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 391 K C 2.013 178.633 176.600 0.032 0.000 1.049 391 K CA 0.896 57.236 56.287 0.089 0.000 0.939 391 K CB -0.107 32.406 32.500 0.021 0.000 0.717 391 K HN 0.050 nan 8.250 nan 0.000 0.438 392 L N 0.956 122.172 121.223 -0.012 0.000 2.131 392 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 392 L C 2.098 178.961 176.870 -0.013 0.000 1.092 392 L CA 1.671 56.497 54.840 -0.023 0.000 0.759 392 L CB -0.429 41.599 42.059 -0.052 0.000 0.903 392 L HN 0.253 nan 8.230 nan 0.000 0.435 393 M N -2.151 117.445 119.600 -0.006 0.000 2.394 393 M HA 0.084 4.563 4.480 -0.000 0.000 0.264 393 M C 1.406 177.712 176.300 0.010 0.000 1.073 393 M CA 1.145 56.446 55.300 0.002 0.000 1.111 393 M CB -0.072 32.538 32.600 0.016 0.000 1.401 393 M HN 0.422 nan 8.290 nan 0.000 0.448 394 G N 0.688 109.501 108.800 0.023 0.000 2.273 394 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.162 394 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.162 394 G C 0.021 174.933 174.900 0.021 0.000 1.006 394 G CA -0.745 44.365 45.100 0.017 0.000 0.704 394 G HN 0.340 nan 8.290 nan 0.000 0.487 395 I N 1.797 122.398 120.570 0.051 0.000 2.291 395 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 395 I C 1.384 177.561 176.117 0.099 0.000 1.050 395 I CA -0.520 60.796 61.300 0.026 0.000 1.245 395 I CB 0.907 38.916 38.000 0.015 0.000 1.405 395 I HN 0.102 nan 8.210 nan 0.000 0.478 396 R N 3.706 124.227 120.500 0.035 0.000 2.276 396 R HA 0.253 4.593 4.340 -0.000 0.000 0.195 396 R C 1.815 178.125 176.300 0.017 0.000 0.908 396 R CA 0.209 56.367 56.100 0.098 0.000 1.083 396 R CB 0.107 30.451 30.300 0.074 0.000 1.182 396 R HN 0.513 nan 8.270 nan 0.000 0.608 397 M N 1.467 121.035 119.600 -0.053 0.000 2.108 397 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 397 M C 2.271 178.482 176.300 -0.148 0.000 1.066 397 M CA 1.502 56.759 55.300 -0.071 0.000 1.107 397 M CB -0.215 32.347 32.600 -0.063 0.000 1.356 397 M HN 0.126 nan 8.290 nan 0.000 0.406 398 L N -0.163 120.874 121.223 -0.311 0.000 2.189 398 L HA -0.190 4.150 4.340 -0.000 0.000 0.214 398 L C 0.871 177.454 176.870 -0.478 0.000 1.097 398 L CA 1.815 56.370 54.840 -0.476 0.000 0.764 398 L CB -0.391 41.227 42.059 -0.735 0.000 0.900 398 L HN 0.282 nan 8.230 nan 0.000 0.436 399 F N -0.573 119.373 119.950 -0.007 0.000 2.730 399 F HA 0.258 4.785 4.527 -0.000 0.000 0.295 399 F C 0.402 176.191 175.800 -0.019 0.000 1.143 399 F CA -0.605 57.389 58.000 -0.009 0.000 1.367 399 F CB 0.327 39.328 39.000 0.001 0.000 0.970 399 F HN 0.033 nan 8.300 nan 0.000 0.514 400 D N 0.289 120.735 120.400 0.076 0.000 2.879 400 D HA 0.152 4.792 4.640 -0.000 0.000 0.236 400 D C 0.449 176.750 176.300 0.003 0.000 1.171 400 D CA -0.368 53.658 54.000 0.043 0.000 0.868 400 D CB 1.886 42.707 40.800 0.036 0.000 1.598 400 D HN 0.012 nan 8.370 nan 0.000 0.497 401 K N 1.171 121.571 120.400 0.000 0.000 2.211 401 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 401 K C 1.000 177.592 176.600 -0.013 0.000 1.047 401 K CA 0.788 57.067 56.287 -0.014 0.000 0.935 401 K CB 0.138 32.635 32.500 -0.005 0.000 0.728 401 K HN 0.293 nan 8.250 nan 0.000 0.452 402 N N 0.909 119.605 118.700 -0.007 0.000 2.421 402 N HA -0.007 4.733 4.740 -0.000 0.000 0.201 402 N C 0.381 175.881 175.510 -0.017 0.000 1.198 402 N CA 0.269 53.314 53.050 -0.008 0.000 0.838 402 N CB 0.388 38.874 38.487 -0.002 0.000 1.011 402 N HN 0.166 nan 8.380 nan 0.000 0.463 403 G N 0.025 108.808 108.800 -0.028 0.000 2.522 403 G HA2 0.086 4.046 3.960 -0.000 0.000 0.304 403 G HA3 0.086 4.046 3.960 -0.000 0.000 0.304 403 G C -0.071 174.801 174.900 -0.047 0.000 1.210 403 G CA -0.415 44.659 45.100 -0.043 0.000 0.960 403 G HN 0.082 nan 8.290 nan 0.000 0.497 404 N N 0.369 119.038 118.700 -0.050 0.000 2.699 404 N HA 0.228 4.968 4.740 -0.000 0.000 0.232 404 N C 0.022 175.492 175.510 -0.066 0.000 1.027 404 N CA -0.413 52.609 53.050 -0.048 0.000 0.920 404 N CB 1.060 39.527 38.487 -0.032 0.000 1.148 404 N HN 0.103 nan 8.380 nan 0.000 0.509 405 M N 1.994 121.542 119.600 -0.086 0.000 2.655 405 M HA 0.299 4.779 4.480 -0.000 0.000 0.311 405 M C 1.593 177.813 176.300 -0.133 0.000 1.229 405 M CA -0.305 54.917 55.300 -0.129 0.000 0.972 405 M CB 0.012 32.520 32.600 -0.154 0.000 1.366 405 M HN 0.485 nan 8.290 nan 0.000 0.500 406 A N 0.067 122.835 122.820 -0.087 0.000 1.940 406 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 406 A C 2.211 179.745 177.584 -0.083 0.000 1.190 406 A CA 2.275 54.271 52.037 -0.068 0.000 0.647 406 A CB -1.287 17.687 19.000 -0.044 0.000 0.821 406 A HN 0.577 nan 8.150 nan 0.000 0.457 407 G N -1.086 107.653 108.800 -0.101 0.000 2.572 407 G HA2 0.083 4.043 3.960 -0.000 0.000 0.216 407 G HA3 0.083 4.043 3.960 -0.000 0.000 0.216 407 G C 1.380 176.140 174.900 -0.233 0.000 1.133 407 G CA 0.875 45.920 45.100 -0.092 0.000 0.791 407 G HN 0.524 nan 8.290 nan 0.000 0.538 408 I N -0.621 119.696 120.570 -0.422 0.000 2.429 408 I HA 0.152 4.322 4.170 -0.000 0.000 0.247 408 I C 1.221 177.155 176.117 -0.305 0.000 1.099 408 I CA 0.483 61.348 61.300 -0.725 0.000 1.422 408 I CB 0.248 37.786 38.000 -0.769 0.000 1.112 408 I HN 0.177 nan 8.210 nan 0.000 0.430 409 S N -0.782 114.810 115.700 -0.180 0.000 2.607 409 S HA 0.249 4.719 4.470 -0.000 0.000 0.273 409 S C -0.260 174.323 174.600 -0.029 0.000 1.148 409 S CA -0.704 57.458 58.200 -0.063 0.000 0.833 409 S CB 1.568 64.752 63.200 -0.027 0.000 1.130 409 S HN 0.091 nan 8.310 nan 0.000 0.470 410 D N 0.986 121.393 120.400 0.012 0.000 2.249 410 D HA 0.088 4.728 4.640 -0.000 0.000 0.205 410 D C 0.297 176.617 176.300 0.035 0.000 0.962 410 D CA 0.868 54.878 54.000 0.017 0.000 0.860 410 D CB 0.256 41.069 40.800 0.021 0.000 0.955 410 D HN 0.549 nan 8.370 nan 0.000 0.505 411 Q N 0.610 120.457 119.800 0.078 0.000 2.212 411 Q HA 0.394 4.734 4.340 -0.000 0.000 0.238 411 Q C -0.060 175.998 176.000 0.096 0.000 0.955 411 Q CA -0.556 55.323 55.803 0.126 0.000 0.906 411 Q CB 1.487 30.381 28.738 0.260 0.000 1.215 411 Q HN -0.112 nan 8.270 nan 0.000 0.478 412 R N 1.867 122.424 120.500 0.095 0.000 2.351 412 R HA 0.266 4.606 4.340 -0.000 0.000 0.318 412 R C -0.173 176.109 176.300 -0.029 0.000 1.055 412 R CA 0.342 56.462 56.100 0.033 0.000 0.968 412 R CB -0.370 29.955 30.300 0.042 0.000 0.974 412 R HN 0.500 nan 8.270 nan 0.000 0.439 413 I N -1.388 119.112 120.570 -0.117 0.000 2.842 413 I HA 0.751 4.921 4.170 -0.000 0.000 0.297 413 I C -1.299 174.724 176.117 -0.157 0.000 1.380 413 I CA -1.165 59.991 61.300 -0.240 0.000 1.018 413 I CB 2.443 40.181 38.000 -0.436 0.000 1.311 413 I HN 0.538 nan 8.210 nan 0.000 0.439 414 A N 4.962 127.703 122.820 -0.132 0.000 2.469 414 A HA 0.809 5.129 4.320 -0.000 0.000 0.299 414 A C -0.682 176.889 177.584 -0.021 0.000 1.098 414 A CA -0.814 51.187 52.037 -0.060 0.000 0.737 414 A CB 1.521 20.517 19.000 -0.007 0.000 1.312 414 A HN 0.747 nan 8.150 nan 0.000 0.414 415 I N 1.968 122.578 120.570 0.067 0.000 2.587 415 I HA -0.007 4.163 4.170 -0.000 0.000 0.284 415 I C 0.299 176.514 176.117 0.164 0.000 1.134 415 I CA 0.073 61.459 61.300 0.144 0.000 1.410 415 I CB 0.526 38.703 38.000 0.294 0.000 1.392 415 I HN 0.687 nan 8.210 nan 0.000 0.545 416 D N 5.723 126.145 120.400 0.037 0.000 2.213 416 D HA 0.071 4.711 4.640 -0.000 0.000 0.205 416 D C 0.153 176.440 176.300 -0.022 0.000 0.961 416 D CA 1.077 55.066 54.000 -0.018 0.000 0.853 416 D CB 0.527 41.266 40.800 -0.102 0.000 0.967 416 D HN 0.347 nan 8.370 nan 0.000 0.496 417 L N -1.812 119.421 121.223 0.017 0.000 2.611 417 L HA 0.388 4.727 4.340 -0.000 0.000 0.260 417 L C -2.004 174.960 176.870 0.155 0.000 0.924 417 L CA -0.823 54.041 54.840 0.041 0.000 0.901 417 L CB 1.819 43.877 42.059 -0.001 0.000 1.369 417 L HN -0.181 nan 8.230 nan 0.000 0.415 418 F N 4.143 124.107 119.950 0.023 0.000 2.307 418 F HA 0.498 5.025 4.527 -0.000 0.000 0.369 418 F C 0.044 175.911 175.800 0.112 0.000 1.076 418 F CA -0.666 57.391 58.000 0.094 0.000 1.149 418 F CB 0.527 39.591 39.000 0.107 0.000 1.410 418 F HN 0.670 nan 8.300 nan 0.000 0.481 419 K N 5.736 126.377 120.400 0.402 0.000 2.285 419 K HA 0.113 4.432 4.320 -0.000 0.000 0.286 419 K C -0.986 175.873 176.600 0.432 0.000 1.072 419 K CA -0.397 56.100 56.287 0.351 0.000 0.913 419 K CB 0.371 32.995 32.500 0.206 0.000 1.067 419 K HN 0.639 nan 8.250 nan 0.000 0.479 420 H N 4.599 123.878 119.070 0.349 0.000 2.638 420 H HA 0.170 4.726 4.556 -0.000 0.000 0.317 420 H C -1.499 173.978 175.328 0.248 0.000 1.006 420 H CA -0.475 55.766 56.048 0.322 0.000 1.222 420 H CB 1.316 31.276 29.762 0.330 0.000 1.419 420 H HN 0.696 nan 8.280 nan 0.000 0.489 421 Q N 3.991 123.744 119.800 -0.079 0.000 2.394 421 Q HA 0.608 4.948 4.340 -0.000 0.000 0.273 421 Q C -1.409 174.566 176.000 -0.041 0.000 1.089 421 Q CA -1.003 54.784 55.803 -0.028 0.000 0.812 421 Q CB 2.375 31.133 28.738 0.033 0.000 1.353 421 Q HN 0.876 nan 8.270 nan 0.000 0.438 422 G N 0.849 109.716 108.800 0.111 0.000 2.601 422 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 422 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 422 G C -1.524 173.631 174.900 0.426 0.000 1.456 422 G CA -0.395 44.888 45.100 0.305 0.000 0.804 422 G HN 0.475 nan 8.290 nan 0.000 0.499 423 T N 0.432 115.208 114.554 0.369 0.000 2.933 423 T HA 0.658 5.008 4.350 -0.000 0.000 0.305 423 T C -1.073 173.518 174.700 -0.181 0.000 1.092 423 T CA -0.330 61.807 62.100 0.061 0.000 1.008 423 T CB 1.639 70.531 68.868 0.039 0.000 1.102 423 T HN 0.723 nan 8.240 nan 0.000 0.469 424 I N 2.048 122.309 120.570 -0.515 0.000 2.569 424 I HA 0.573 4.743 4.170 -0.000 0.000 0.290 424 I C -1.191 174.688 176.117 -0.397 0.000 1.088 424 I CA -0.285 60.684 61.300 -0.552 0.000 1.047 424 I CB 1.820 39.274 38.000 -0.910 0.000 1.237 424 I HN 0.551 nan 8.210 nan 0.000 0.421 425 T N 6.391 120.730 114.554 -0.358 0.000 2.824 425 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 425 T C -0.863 173.564 174.700 -0.455 0.000 0.993 425 T CA -0.422 61.461 62.100 -0.362 0.000 0.967 425 T CB 1.974 70.697 68.868 -0.243 0.000 0.960 425 T HN 0.267 nan 8.240 nan 0.000 0.441 426 V N 5.724 125.252 119.914 -0.643 0.000 2.378 426 V HA 0.536 4.656 4.120 -0.000 0.000 0.288 426 V C -0.169 175.719 176.094 -0.344 0.000 1.016 426 V CA -0.814 61.154 62.300 -0.553 0.000 0.840 426 V CB 1.158 32.372 31.823 -1.015 0.000 0.994 426 V HN 0.970 nan 8.190 nan 0.000 0.431 427 N N 3.525 122.144 118.700 -0.135 0.000 3.379 427 N HA 0.333 5.073 4.740 -0.000 0.000 0.350 427 N C 0.530 176.099 175.510 0.098 0.000 1.553 427 N CA -0.681 52.323 53.050 -0.077 0.000 0.712 427 N CB 1.096 39.536 38.487 -0.079 0.000 1.880 427 N HN 0.220 nan 8.380 nan 0.000 0.648 428 E N -0.477 119.786 120.200 0.105 0.000 2.274 428 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 428 E C 0.993 177.882 176.600 0.481 0.000 0.996 428 E CA 1.043 57.628 56.400 0.309 0.000 0.840 428 E CB 0.051 29.902 29.700 0.252 0.000 0.772 428 E HN 0.699 nan 8.360 nan 0.000 0.491 429 E N -0.684 119.671 120.200 0.257 0.000 2.190 429 E HA 0.122 4.472 4.350 -0.000 0.000 0.191 429 E C 0.916 177.502 176.600 -0.023 0.000 0.978 429 E CA 0.976 57.466 56.400 0.149 0.000 0.839 429 E CB 0.363 30.078 29.700 0.025 0.000 0.787 429 E HN 0.169 nan 8.360 nan 0.000 0.473 430 G N -1.677 106.953 108.800 -0.283 0.000 2.530 430 G HA2 0.036 3.996 3.960 -0.000 0.000 0.081 430 G HA3 0.036 3.996 3.960 -0.000 0.000 0.081 430 G C -0.901 173.610 174.900 -0.648 0.000 1.062 430 G CA -0.173 44.320 45.100 -1.012 0.000 1.108 430 G HN 0.020 nan 8.290 nan 0.000 0.466 431 T N 0.818 115.034 114.554 -0.562 0.000 2.840 431 T HA 0.567 4.917 4.350 -0.000 0.000 0.287 431 T C -0.008 174.403 174.700 -0.482 0.000 0.991 431 T CA 0.245 62.063 62.100 -0.470 0.000 0.964 431 T CB 1.608 70.214 68.868 -0.437 0.000 0.954 431 T HN 0.826 nan 8.240 nan 0.000 0.438 432 Q N 0.489 120.079 119.800 -0.349 0.000 2.494 432 Q HA -0.166 4.174 4.340 -0.000 0.000 0.266 432 Q C 0.198 176.063 176.000 -0.224 0.000 1.053 432 Q CA 0.822 56.463 55.803 -0.270 0.000 1.029 432 Q CB -1.619 26.908 28.738 -0.351 0.000 1.423 432 Q HN 0.961 nan 8.270 nan 0.000 0.516 433 A N -0.551 122.136 122.820 -0.221 0.000 2.351 433 A HA 0.563 4.883 4.320 -0.000 0.000 0.257 433 A C 1.168 178.692 177.584 -0.100 0.000 1.087 433 A CA 0.502 52.439 52.037 -0.167 0.000 0.798 433 A CB 0.435 19.339 19.000 -0.159 0.000 1.033 433 A HN 0.669 nan 8.150 nan 0.000 0.488 434 T N -2.602 111.908 114.554 -0.074 0.000 3.087 434 T HA 0.268 4.618 4.350 -0.000 0.000 0.283 434 T C 0.461 175.142 174.700 -0.032 0.000 0.956 434 T CA 0.611 62.683 62.100 -0.046 0.000 0.894 434 T CB -0.676 68.170 68.868 -0.037 0.000 1.160 434 T HN 1.039 nan 8.240 nan 0.000 0.532 435 T N 0.195 114.729 114.554 -0.033 0.000 2.950 435 T HA 0.777 5.127 4.350 -0.000 0.000 0.288 435 T C -0.683 174.020 174.700 0.005 0.000 1.035 435 T CA -0.736 61.356 62.100 -0.013 0.000 1.028 435 T CB 2.006 70.864 68.868 -0.017 0.000 1.109 435 T HN 0.066 nan 8.240 nan 0.000 0.514 436 V N 1.438 121.367 119.914 0.025 0.000 2.588 436 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 436 V C -0.105 176.032 176.094 0.073 0.000 1.042 436 V CA -0.817 61.514 62.300 0.053 0.000 0.877 436 V CB 2.034 33.888 31.823 0.052 0.000 0.996 436 V HN 1.140 nan 8.190 nan 0.000 0.425 437 T N 2.608 117.229 114.554 0.111 0.000 2.756 437 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 437 T C 0.935 175.768 174.700 0.221 0.000 0.985 437 T CA 0.004 62.193 62.100 0.148 0.000 0.955 437 T CB 1.143 70.088 68.868 0.128 0.000 0.930 437 T HN 0.947 nan 8.240 nan 0.000 0.451 438 T N -0.182 114.472 114.554 0.167 0.000 3.001 438 T HA 0.198 4.548 4.350 -0.000 0.000 0.251 438 T C 0.976 175.747 174.700 0.119 0.000 1.040 438 T CA -0.258 61.924 62.100 0.136 0.000 0.985 438 T CB 0.111 69.027 68.868 0.081 0.000 1.011 438 T HN 0.396 nan 8.240 nan 0.000 0.509 439 V N 2.408 122.419 119.914 0.161 0.000 2.999 439 V HA 0.560 4.680 4.120 -0.000 0.000 0.307 439 V C 1.003 177.157 176.094 0.100 0.000 1.084 439 V CA -0.135 62.244 62.300 0.130 0.000 1.155 439 V CB 0.503 32.416 31.823 0.150 0.000 0.975 439 V HN 0.593 nan 8.190 nan 0.000 0.490 440 G N 4.496 113.291 108.800 -0.008 0.000 2.442 440 G HA2 0.383 4.343 3.960 -0.000 0.000 0.249 440 G HA3 0.383 4.343 3.960 -0.000 0.000 0.249 440 G C -0.388 174.477 174.900 -0.058 0.000 1.263 440 G CA 0.388 45.390 45.100 -0.163 0.000 0.846 440 G HN 1.207 nan 8.290 nan 0.000 0.555 441 F N -1.356 118.598 119.950 0.006 0.000 3.020 441 F HA 0.411 4.938 4.527 -0.000 0.000 0.392 441 F C 0.485 176.273 175.800 -0.020 0.000 1.018 441 F CA -1.098 56.900 58.000 -0.003 0.000 1.045 441 F CB -0.416 38.585 39.000 0.001 0.000 1.261 441 F HN 0.228 nan 8.300 nan 0.000 0.549 442 M N 4.429 123.951 119.600 -0.129 0.000 2.243 442 M HA 0.299 4.779 4.480 -0.000 0.000 0.341 442 M C -1.937 174.364 176.300 0.001 0.000 1.130 442 M CA -1.361 53.936 55.300 -0.005 0.000 1.162 442 M CB 0.289 32.816 32.600 -0.122 0.000 1.497 442 M HN -0.078 nan 8.290 nan 0.000 0.456 443 P HA 0.109 nan 4.420 nan 0.000 0.274 443 P C 0.172 177.469 177.300 -0.006 0.000 1.246 443 P CA -0.229 62.875 63.100 0.006 0.000 0.795 443 P CB 0.834 32.536 31.700 0.004 0.000 1.006 444 L N -0.202 121.017 121.223 -0.006 0.000 2.072 444 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 444 L C 1.503 178.370 176.870 -0.004 0.000 1.079 444 L CA 1.344 56.179 54.840 -0.010 0.000 0.752 444 L CB -0.484 41.570 42.059 -0.008 0.000 0.906 444 L HN 0.529 nan 8.230 nan 0.000 0.436 445 S N -1.053 114.648 115.700 0.002 0.000 2.570 445 S HA 0.622 5.091 4.470 -0.000 0.000 0.286 445 S C -0.370 174.238 174.600 0.014 0.000 1.099 445 S CA -0.543 57.661 58.200 0.006 0.000 0.913 445 S CB 2.225 65.427 63.200 0.004 0.000 1.085 445 S HN 0.146 nan 8.310 nan 0.000 0.480 446 T N -0.869 113.697 114.554 0.019 0.000 2.876 446 T HA 0.446 4.796 4.350 -0.000 0.000 0.289 446 T C 0.475 175.190 174.700 0.025 0.000 1.014 446 T CA -0.688 61.430 62.100 0.030 0.000 0.986 446 T CB 1.774 70.669 68.868 0.044 0.000 1.021 446 T HN 0.788 nan 8.240 nan 0.000 0.458 447 Q N 1.415 121.231 119.800 0.028 0.000 2.269 447 Q HA 0.214 4.554 4.340 -0.000 0.000 0.201 447 Q C 0.581 176.596 176.000 0.025 0.000 0.946 447 Q CA 0.666 56.482 55.803 0.022 0.000 0.877 447 Q CB 0.190 28.939 28.738 0.019 0.000 0.963 447 Q HN 0.771 nan 8.270 nan 0.000 0.472 448 V N -2.820 117.115 119.914 0.035 0.000 3.159 448 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 448 V C -1.291 174.831 176.094 0.047 0.000 1.190 448 V CA -1.263 61.061 62.300 0.039 0.000 1.037 448 V CB 2.049 33.897 31.823 0.042 0.000 1.060 448 V HN 0.087 nan 8.190 nan 0.000 0.437 449 R N 1.404 121.934 120.500 0.050 0.000 2.744 449 R HA 0.662 5.002 4.340 -0.000 0.000 0.279 449 R C -2.538 173.813 176.300 0.085 0.000 0.977 449 R CA -0.569 55.558 56.100 0.044 0.000 0.906 449 R CB 2.278 32.585 30.300 0.012 0.000 1.197 449 R HN 0.885 nan 8.270 nan 0.000 0.463 450 F N 1.622 121.515 119.950 -0.096 0.000 2.617 450 F HA 0.356 4.883 4.527 -0.000 0.000 0.325 450 F C -1.007 174.719 175.800 -0.123 0.000 1.179 450 F CA -0.205 57.727 58.000 -0.113 0.000 0.965 450 F CB 2.127 41.034 39.000 -0.155 0.000 1.232 450 F HN 0.317 nan 8.300 nan 0.000 0.461 451 T N 5.610 119.759 114.554 -0.675 0.000 2.767 451 T HA 0.383 4.733 4.350 -0.000 0.000 0.284 451 T C -0.469 173.889 174.700 -0.570 0.000 0.973 451 T CA -0.489 61.335 62.100 -0.460 0.000 0.996 451 T CB 1.400 70.081 68.868 -0.312 0.000 0.927 451 T HN 0.285 nan 8.240 nan 0.000 0.456 452 V N 4.918 124.665 119.914 -0.278 0.000 2.267 452 V HA 0.164 4.284 4.120 -0.000 0.000 0.254 452 V C 0.555 176.632 176.094 -0.028 0.000 1.144 452 V CA -0.471 61.748 62.300 -0.135 0.000 0.992 452 V CB -0.160 31.588 31.823 -0.124 0.000 1.199 452 V HN 0.943 nan 8.190 nan 0.000 0.493 453 D N 3.275 123.566 120.400 -0.181 0.000 2.462 453 D HA 0.116 4.756 4.640 -0.000 0.000 0.221 453 D C 0.568 176.342 176.300 -0.875 0.000 1.173 453 D CA -0.331 53.493 54.000 -0.293 0.000 0.831 453 D CB 0.415 41.135 40.800 -0.133 0.000 1.001 453 D HN 0.605 nan 8.370 nan 0.000 0.499 454 R N -1.744 118.276 120.500 -0.799 0.000 2.781 454 R HA 0.584 4.924 4.340 -0.000 0.000 0.269 454 R C -3.265 172.933 176.300 -0.170 0.000 1.025 454 R CA -2.015 53.620 56.100 -0.775 0.000 0.914 454 R CB -0.218 29.895 30.300 -0.312 0.000 1.236 454 R HN -0.328 nan 8.270 nan 0.000 0.465 455 P HA -0.071 nan 4.420 nan 0.000 0.263 455 P C -1.198 176.271 177.300 0.281 0.000 1.168 455 P CA 0.592 63.826 63.100 0.224 0.000 0.759 455 P CB 0.066 31.837 31.700 0.119 0.000 0.782 456 F N 0.843 120.901 119.950 0.180 0.000 2.662 456 F HA 0.678 5.205 4.527 -0.000 0.000 0.312 456 F C -1.879 173.998 175.800 0.129 0.000 1.113 456 F CA -1.395 56.688 58.000 0.137 0.000 0.951 456 F CB 0.883 39.980 39.000 0.161 0.000 1.344 456 F HN -0.022 nan 8.300 nan 0.000 0.462 457 L N 1.983 123.418 121.223 0.354 0.000 2.322 457 L HA 0.708 5.047 4.340 -0.000 0.000 0.269 457 L C -1.128 176.003 176.870 0.434 0.000 1.012 457 L CA -1.077 53.882 54.840 0.199 0.000 0.815 457 L CB 2.146 44.224 42.059 0.033 0.000 1.295 457 L HN 0.813 nan 8.230 nan 0.000 0.438 458 F N 0.729 120.842 119.950 0.272 0.000 2.581 458 F HA 0.747 5.274 4.527 -0.000 0.000 0.311 458 F C -1.788 174.186 175.800 0.291 0.000 1.113 458 F CA -1.143 57.054 58.000 0.329 0.000 0.935 458 F CB 1.076 40.342 39.000 0.445 0.000 1.232 458 F HN -0.003 nan 8.300 nan 0.000 0.445 459 L N 4.749 126.243 121.223 0.453 0.000 2.386 459 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 459 L C -0.564 176.534 176.870 0.379 0.000 0.993 459 L CA -1.220 53.801 54.840 0.301 0.000 0.819 459 L CB 1.885 44.120 42.059 0.294 0.000 1.294 459 L HN 0.713 nan 8.230 nan 0.000 0.414 460 I N 3.190 123.916 120.570 0.260 0.000 2.389 460 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 460 I C -1.094 175.014 176.117 -0.015 0.000 0.999 460 I CA -0.638 60.829 61.300 0.280 0.000 1.129 460 I CB 1.346 39.605 38.000 0.433 0.000 1.288 460 I HN 0.421 nan 8.210 nan 0.000 0.444 461 Y N 3.861 124.230 120.300 0.115 0.000 2.509 461 Y HA 0.371 4.921 4.550 -0.000 0.000 0.341 461 Y C 0.269 176.081 175.900 -0.146 0.000 1.038 461 Y CA -0.728 57.383 58.100 0.018 0.000 1.089 461 Y CB 1.685 40.212 38.460 0.112 0.000 1.241 461 Y HN 0.402 nan 8.280 nan 0.000 0.468 462 E N 2.226 122.452 120.200 0.044 0.000 2.109 462 E HA 0.137 4.486 4.350 -0.000 0.000 0.278 462 E C 0.187 176.801 176.600 0.024 0.000 0.954 462 E CA -0.148 56.195 56.400 -0.095 0.000 0.779 462 E CB 0.405 30.055 29.700 -0.083 0.000 1.093 462 E HN 0.782 nan 8.360 nan 0.000 0.401 463 H N 4.508 123.643 119.070 0.107 0.000 2.289 463 H HA -0.125 4.430 4.556 -0.000 0.000 0.296 463 H C 1.718 177.077 175.328 0.052 0.000 1.091 463 H CA 1.576 57.673 56.048 0.082 0.000 1.274 463 H CB 0.102 29.919 29.762 0.091 0.000 1.364 463 H HN 0.483 nan 8.280 nan 0.000 0.490 464 R N -0.134 120.476 120.500 0.183 0.000 2.094 464 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 464 R C 2.310 178.643 176.300 0.054 0.000 1.137 464 R CA 2.233 58.395 56.100 0.104 0.000 0.943 464 R CB -0.374 29.980 30.300 0.090 0.000 0.850 464 R HN 0.517 nan 8.270 nan 0.000 0.433 465 T N -3.079 111.498 114.554 0.038 0.000 3.081 465 T HA 0.118 4.467 4.350 -0.000 0.000 0.250 465 T C 0.734 175.440 174.700 0.011 0.000 1.100 465 T CA 0.357 62.454 62.100 -0.005 0.000 1.038 465 T CB 0.379 69.225 68.868 -0.036 0.000 0.962 465 T HN 0.113 nan 8.240 nan 0.000 0.516 466 S N -0.296 115.443 115.700 0.065 0.000 3.561 466 S HA -0.182 4.288 4.470 -0.000 0.000 0.318 466 S C 0.557 175.283 174.600 0.211 0.000 1.181 466 S CA 0.499 58.756 58.200 0.096 0.000 0.916 466 S CB -2.690 60.516 63.200 0.011 0.000 0.966 466 S HN 0.907 nan 8.310 nan 0.000 0.550 467 C N 2.127 121.520 119.300 0.154 0.000 2.482 467 C HA 0.538 4.998 4.460 -0.000 0.000 0.378 467 C C 0.678 175.715 174.990 0.079 0.000 1.284 467 C CA -0.617 58.453 59.018 0.088 0.000 1.826 467 C CB -0.550 27.178 27.740 -0.020 0.000 2.473 467 C HN 0.543 nan 8.230 nan 0.000 0.562 468 L N 7.957 129.149 121.223 -0.052 0.000 2.385 468 L HA 0.258 4.598 4.340 -0.000 0.000 0.285 468 L C 0.551 177.236 176.870 -0.308 0.000 1.125 468 L CA 0.200 54.796 54.840 -0.406 0.000 0.890 468 L CB 0.334 42.134 42.059 -0.431 0.000 1.251 468 L HN 0.691 nan 8.230 nan 0.000 0.445 469 L N 5.375 126.392 121.223 -0.343 0.000 2.044 469 L HA 0.183 4.523 4.340 -0.000 0.000 0.205 469 L C 0.251 176.641 176.870 -0.799 0.000 1.075 469 L CA 1.413 55.917 54.840 -0.560 0.000 0.747 469 L CB -0.800 40.901 42.059 -0.597 0.000 0.903 469 L HN 0.428 nan 8.230 nan 0.000 0.435 470 F N -1.841 118.071 119.950 -0.062 0.000 2.643 470 F HA 0.620 5.147 4.527 -0.000 0.000 0.314 470 F C -0.094 175.703 175.800 -0.004 0.000 1.096 470 F CA -1.135 56.878 58.000 0.021 0.000 0.953 470 F CB 1.599 40.778 39.000 0.298 0.000 1.345 470 F HN -0.179 nan 8.300 nan 0.000 0.468 471 M N 0.895 120.577 119.600 0.137 0.000 2.414 471 M HA 0.888 5.368 4.480 -0.000 0.000 0.287 471 M C -1.438 174.654 176.300 -0.346 0.000 1.181 471 M CA -0.189 55.026 55.300 -0.142 0.000 0.933 471 M CB 2.591 35.136 32.600 -0.093 0.000 1.732 471 M HN 0.792 nan 8.290 nan 0.000 0.486 472 G N 1.852 110.100 108.800 -0.920 0.000 2.608 472 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 472 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 472 G C -2.423 172.207 174.900 -0.450 0.000 1.425 472 G CA -0.975 43.744 45.100 -0.635 0.000 0.787 472 G HN 0.876 nan 8.290 nan 0.000 0.484 473 R N -0.042 120.425 120.500 -0.054 0.000 2.561 473 R HA 0.591 4.931 4.340 -0.000 0.000 0.297 473 R C -1.640 174.597 176.300 -0.105 0.000 0.969 473 R CA -0.509 55.572 56.100 -0.032 0.000 0.879 473 R CB 2.107 32.470 30.300 0.104 0.000 1.178 473 R HN 0.318 nan 8.270 nan 0.000 0.445 474 V N 4.872 124.555 119.914 -0.385 0.000 2.257 474 V HA 0.288 4.408 4.120 -0.000 0.000 0.269 474 V C 0.903 176.739 176.094 -0.430 0.000 1.040 474 V CA -0.118 61.813 62.300 -0.614 0.000 0.813 474 V CB 0.783 31.775 31.823 -1.385 0.000 1.065 474 V HN 0.963 nan 8.190 nan 0.000 0.457 475 A N 3.666 126.383 122.820 -0.171 0.000 2.021 475 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 475 A C 1.038 178.638 177.584 0.026 0.000 1.163 475 A CA 0.757 52.786 52.037 -0.012 0.000 0.676 475 A CB 0.023 19.050 19.000 0.047 0.000 0.818 475 A HN 0.618 nan 8.150 nan 0.000 0.453 476 N N -0.872 117.764 118.700 -0.107 0.000 2.664 476 N HA 0.188 4.928 4.740 -0.000 0.000 0.268 476 N C -2.747 172.605 175.510 -0.264 0.000 1.222 476 N CA -1.369 51.588 53.050 -0.154 0.000 0.805 476 N CB 1.694 40.172 38.487 -0.014 0.000 1.399 476 N HN -0.112 nan 8.380 nan 0.000 0.547 477 P HA -0.103 nan 4.420 nan 0.000 0.226 477 P C 0.787 178.013 177.300 -0.125 0.000 1.146 477 P CA 0.962 63.884 63.100 -0.296 0.000 0.773 477 P CB 0.228 31.698 31.700 -0.383 0.000 0.772 478 S N -2.350 113.273 115.700 -0.128 0.000 2.605 478 S HA 0.187 4.656 4.470 -0.000 0.000 0.217 478 S C 0.856 175.442 174.600 -0.024 0.000 0.958 478 S CA -0.512 57.654 58.200 -0.056 0.000 0.919 478 S CB -0.207 62.964 63.200 -0.047 0.000 0.780 478 S HN 0.034 nan 8.310 nan 0.000 0.507 479 R N 1.352 121.839 120.500 -0.021 0.000 2.832 479 R HA 0.588 4.928 4.340 -0.000 0.000 0.271 479 R C 0.074 176.384 176.300 0.017 0.000 0.996 479 R CA -0.302 55.804 56.100 0.010 0.000 0.977 479 R CB 1.766 32.086 30.300 0.033 0.000 1.168 479 R HN 0.424 nan 8.270 nan 0.000 0.482 480 S N 0.000 115.716 115.700 0.026 0.000 2.498 480 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 480 S CA 0.000 58.218 58.200 0.031 0.000 1.107 480 S CB 0.000 63.211 63.200 0.019 0.000 0.593 480 S HN 0.000 nan 8.310 nan 0.000 0.517