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 1xv9_1_B DATA FIRST_RESID 103 DATA SEQUENCE PVQLSKEQEE LIRTLLGAHT RHMGTMFEQF VQFRPPAHLF IHHQPLPTLA DATA SEQUENCE PVLPLVTHFA DINTFMVLQV IKFTKDLPVF RSLPIEDQIS LLKGAAVEIC DATA SEQUENCE HIVLNTTFCL QTQNFLCGPL RYTIEDGARV GFQVEFLELL FHFHGTLRKL DATA SEQUENCE QLQEPEYVLL AAMALFSPDR PGVTQRDEID QLQEEMALTL QSYIKGQQRR DATA SEQUENCE PRDRFLYAKL LGLLAELRSI NEAYGYQIQH IQGLSAMMPL LQEICS 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 103 P HA 0.000 nan 4.420 nan 0.000 0.216 103 P C 0.000 177.256 177.300 -0.074 0.000 1.155 103 P CA 0.000 63.052 63.100 -0.081 0.000 0.800 103 P CB 0.000 31.658 31.700 -0.070 0.000 0.726 104 V N -1.621 118.245 119.914 -0.080 0.000 3.302 104 V HA 0.602 4.722 4.120 0.000 0.000 0.316 104 V C 0.361 176.414 176.094 -0.069 0.000 1.111 104 V CA -0.711 61.550 62.300 -0.064 0.000 1.029 104 V CB 1.172 32.962 31.823 -0.055 0.000 1.170 104 V HN 0.306 nan 8.190 nan 0.000 0.452 105 Q N 0.188 119.959 119.800 -0.049 0.000 2.316 105 Q HA 0.669 5.009 4.340 0.000 0.000 0.215 105 Q C -1.162 174.819 176.000 -0.032 0.000 1.020 105 Q CA -0.503 55.276 55.803 -0.041 0.000 0.970 105 Q CB 1.302 30.024 28.738 -0.027 0.000 1.187 105 Q HN 0.630 nan 8.270 nan 0.000 0.546 106 L N 1.525 122.737 121.223 -0.019 0.000 2.529 106 L HA 0.202 4.542 4.340 0.000 0.000 0.258 106 L C -0.179 176.697 176.870 0.010 0.000 1.032 106 L CA -0.603 54.240 54.840 0.005 0.000 0.899 106 L CB 1.533 43.603 42.059 0.018 0.000 1.174 106 L HN 0.742 nan 8.230 nan 0.000 0.458 107 S N 0.348 116.053 115.700 0.008 0.000 2.615 107 S HA -0.172 4.298 4.470 0.000 0.000 0.261 107 S C 1.177 175.786 174.600 0.014 0.000 1.401 107 S CA 0.156 58.361 58.200 0.008 0.000 0.993 107 S CB 0.742 63.947 63.200 0.007 0.000 0.851 107 S HN 0.592 nan 8.310 nan 0.000 0.526 108 K N 0.722 121.130 120.400 0.012 0.000 2.280 108 K HA -0.027 4.293 4.320 0.000 0.000 0.202 108 K C 2.106 178.718 176.600 0.020 0.000 1.047 108 K CA 1.761 58.057 56.287 0.015 0.000 0.942 108 K CB -0.217 32.290 32.500 0.011 0.000 0.739 108 K HN 0.726 nan 8.250 nan 0.000 0.457 109 E N -0.352 119.860 120.200 0.019 0.000 2.042 109 E HA -0.114 4.236 4.350 0.000 0.000 0.189 109 E C 1.932 178.551 176.600 0.032 0.000 0.974 109 E CA 0.687 57.100 56.400 0.022 0.000 0.806 109 E CB 0.001 29.710 29.700 0.015 0.000 0.769 109 E HN 0.351 nan 8.360 nan 0.000 0.451 110 Q N 0.706 120.526 119.800 0.034 0.000 2.248 110 Q HA -0.194 4.146 4.340 0.000 0.000 0.208 110 Q C 1.929 177.966 176.000 0.063 0.000 0.984 110 Q CA 0.954 56.787 55.803 0.050 0.000 0.875 110 Q CB -0.012 28.756 28.738 0.050 0.000 0.910 110 Q HN 0.247 nan 8.270 nan 0.000 0.433 111 E N 0.841 121.072 120.200 0.052 0.000 2.028 111 E HA -0.189 4.162 4.350 0.000 0.000 0.191 111 E C 1.818 178.453 176.600 0.058 0.000 0.988 111 E CA 1.014 57.448 56.400 0.056 0.000 0.799 111 E CB -0.030 29.694 29.700 0.041 0.000 0.755 111 E HN 0.269 nan 8.360 nan 0.000 0.447 112 E N 0.980 121.209 120.200 0.049 0.000 2.152 112 E HA -0.112 4.238 4.350 0.000 0.000 0.192 112 E C 1.981 178.616 176.600 0.059 0.000 0.983 112 E CA 0.176 56.606 56.400 0.050 0.000 0.818 112 E CB -0.254 29.470 29.700 0.040 0.000 0.758 112 E HN 0.068 nan 8.360 nan 0.000 0.467 113 L N 0.540 121.799 121.223 0.060 0.000 2.013 113 L HA -0.154 4.187 4.340 0.000 0.000 0.212 113 L C 2.039 178.958 176.870 0.082 0.000 1.073 113 L CA 1.793 56.675 54.840 0.070 0.000 0.753 113 L CB -0.486 41.613 42.059 0.067 0.000 0.890 113 L HN 0.248 nan 8.230 nan 0.000 0.432 114 I N -0.990 119.627 120.570 0.078 0.000 2.394 114 I HA -0.261 3.909 4.170 0.000 0.000 0.251 114 I C 2.615 178.779 176.117 0.079 0.000 1.136 114 I CA 1.149 62.493 61.300 0.074 0.000 1.425 114 I CB -0.470 37.576 38.000 0.077 0.000 1.079 114 I HN 0.312 nan 8.210 nan 0.000 0.425 115 R N 0.720 121.267 120.500 0.078 0.000 2.189 115 R HA -0.104 4.237 4.340 0.000 0.000 0.223 115 R C 1.827 178.180 176.300 0.089 0.000 1.092 115 R CA 1.569 57.715 56.100 0.077 0.000 0.989 115 R CB -0.012 30.327 30.300 0.066 0.000 0.876 115 R HN 0.273 nan 8.270 nan 0.000 0.457 116 T N 0.224 114.835 114.554 0.095 0.000 3.037 116 T HA 0.108 4.458 4.350 0.000 0.000 0.252 116 T C 1.643 176.432 174.700 0.148 0.000 1.073 116 T CA 0.087 62.250 62.100 0.106 0.000 1.091 116 T CB 0.168 69.088 68.868 0.086 0.000 0.935 116 T HN 0.109 nan 8.240 nan 0.000 0.488 117 L N 0.457 121.777 121.223 0.161 0.000 2.046 117 L HA -0.048 4.292 4.340 0.000 0.000 0.208 117 L C 2.070 179.127 176.870 0.311 0.000 1.077 117 L CA 1.017 56.003 54.840 0.244 0.000 0.747 117 L CB -0.348 41.817 42.059 0.178 0.000 0.896 117 L HN 0.221 nan 8.230 nan 0.000 0.432 118 L N -0.661 120.681 121.223 0.199 0.000 2.179 118 L HA -0.007 4.333 4.340 0.000 0.000 0.208 118 L C 2.566 179.571 176.870 0.226 0.000 1.096 118 L CA 1.596 56.562 54.840 0.209 0.000 0.779 118 L CB -1.470 40.664 42.059 0.126 0.000 0.922 118 L HN 0.153 nan 8.230 nan 0.000 0.443 119 G N -0.524 108.385 108.800 0.181 0.000 2.491 119 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 119 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 119 G C 1.622 176.632 174.900 0.182 0.000 1.180 119 G CA 0.996 46.184 45.100 0.148 0.000 0.774 119 G HN 0.488 nan 8.290 nan 0.000 0.562 120 A N -0.826 122.162 122.820 0.280 0.000 2.072 120 A HA 0.100 4.420 4.320 0.000 0.000 0.216 120 A C 2.036 179.971 177.584 0.584 0.000 1.156 120 A CA 1.489 53.777 52.037 0.418 0.000 0.701 120 A CB -0.527 18.681 19.000 0.347 0.000 0.816 120 A HN 0.572 nan 8.150 nan 0.000 0.458 121 H N 0.062 119.355 119.070 0.372 0.000 2.343 121 H HA -0.057 4.500 4.556 0.000 0.000 0.303 121 H C 1.612 176.966 175.328 0.044 0.000 1.068 121 H CA 1.930 58.026 56.048 0.080 0.000 1.359 121 H CB -0.126 29.610 29.762 -0.042 0.000 1.402 121 H HN 0.360 nan 8.280 nan 0.000 0.515 122 T N 0.987 115.576 114.554 0.059 0.000 2.962 122 T HA -0.011 4.339 4.350 0.000 0.000 0.270 122 T C 2.050 176.699 174.700 -0.085 0.000 1.088 122 T CA 0.739 62.821 62.100 -0.030 0.000 1.127 122 T CB -0.003 68.921 68.868 0.092 0.000 0.883 122 T HN 0.374 nan 8.240 nan 0.000 0.493 123 R N -0.582 119.859 120.500 -0.099 0.000 2.240 123 R HA 0.111 4.452 4.340 0.000 0.000 0.203 123 R C 1.529 177.541 176.300 -0.480 0.000 1.011 123 R CA 0.882 56.817 56.100 -0.275 0.000 1.007 123 R CB 0.095 30.177 30.300 -0.364 0.000 0.911 123 R HN 0.547 nan 8.270 nan 0.000 0.468 124 H N -2.083 116.981 119.070 -0.011 0.000 2.348 124 H HA 0.258 4.815 4.556 0.000 0.000 0.233 124 H C 0.513 175.768 175.328 -0.123 0.000 0.889 124 H CA -0.048 55.987 56.048 -0.022 0.000 1.034 124 H CB 0.564 30.353 29.762 0.045 0.000 1.393 124 H HN -0.106 nan 8.280 nan 0.000 0.422 125 M N -1.041 118.458 119.600 -0.168 0.000 2.768 125 M HA 0.463 4.943 4.480 0.000 0.000 0.274 125 M C 1.316 177.405 176.300 -0.352 0.000 1.076 125 M CA 0.145 55.282 55.300 -0.272 0.000 0.928 125 M CB 1.495 33.883 32.600 -0.353 0.000 1.596 125 M HN 0.437 nan 8.290 nan 0.000 0.546 126 G N 0.177 108.920 108.800 -0.095 0.000 4.148 126 G HA2 -0.350 3.610 3.960 0.000 0.000 0.221 126 G HA3 -0.350 3.610 3.960 0.000 0.000 0.221 126 G C 0.963 175.970 174.900 0.178 0.000 1.373 126 G CA 1.120 46.233 45.100 0.021 0.000 0.940 126 G HN 0.901 nan 8.290 nan 0.000 0.610 127 T N -0.212 114.395 114.554 0.087 0.000 3.107 127 T HA 0.361 4.712 4.350 0.000 0.000 0.249 127 T C 2.347 177.163 174.700 0.193 0.000 1.096 127 T CA 1.366 63.542 62.100 0.128 0.000 1.012 127 T CB -0.202 68.703 68.868 0.062 0.000 0.977 127 T HN 1.028 nan 8.240 nan 0.000 0.527 128 M N -0.905 118.813 119.600 0.196 0.000 2.549 128 M HA 0.259 4.739 4.480 0.000 0.000 0.260 128 M C 1.039 177.438 176.300 0.164 0.000 1.076 128 M CA 1.190 56.627 55.300 0.228 0.000 1.090 128 M CB -1.048 31.587 32.600 0.059 0.000 1.418 128 M HN 0.078 nan 8.290 nan 0.000 0.486 129 F N 1.638 121.481 119.950 -0.178 0.000 2.407 129 F HA 0.004 4.532 4.527 0.000 0.000 0.299 129 F C 2.112 177.673 175.800 -0.398 0.000 1.097 129 F CA 0.878 58.430 58.000 -0.747 0.000 1.422 129 F CB -0.499 38.190 39.000 -0.518 0.000 1.067 129 F HN 0.239 nan 8.300 nan 0.000 0.539 130 E N -0.035 120.232 120.200 0.112 0.000 2.489 130 E HA -0.035 4.315 4.350 0.000 0.000 0.193 130 E C 1.389 178.122 176.600 0.221 0.000 1.057 130 E CA 0.309 56.796 56.400 0.146 0.000 0.866 130 E CB -0.215 29.560 29.700 0.124 0.000 0.916 130 E HN 0.571 nan 8.360 nan 0.000 0.500 131 Q N -0.835 119.165 119.800 0.334 0.000 2.319 131 Q HA 0.106 4.446 4.340 0.000 0.000 0.209 131 Q C 1.016 177.389 176.000 0.622 0.000 0.884 131 Q CA -0.197 55.836 55.803 0.384 0.000 0.938 131 Q CB 0.253 29.209 28.738 0.363 0.000 1.098 131 Q HN 0.130 nan 8.270 nan 0.000 0.517 132 F N 0.511 120.684 119.950 0.372 0.000 2.202 132 F HA -0.187 4.340 4.527 0.000 0.000 0.301 132 F C 2.322 178.468 175.800 0.577 0.000 1.082 132 F CA 0.986 59.273 58.000 0.478 0.000 1.313 132 F CB -1.080 38.157 39.000 0.395 0.000 1.024 132 F HN 0.002 nan 8.300 nan 0.000 0.495 133 V N -0.873 119.367 119.914 0.543 0.000 2.867 133 V HA -0.206 3.914 4.120 0.000 0.000 0.260 133 V C 1.249 177.502 176.094 0.264 0.000 1.099 133 V CA 1.462 63.992 62.300 0.382 0.000 1.122 133 V CB -1.231 30.806 31.823 0.356 0.000 0.708 133 V HN 0.439 nan 8.190 nan 0.000 0.490 134 Q N -0.490 119.377 119.800 0.111 0.000 2.247 134 Q HA 0.348 4.688 4.340 0.000 0.000 0.205 134 Q C 0.226 175.950 176.000 -0.461 0.000 0.896 134 Q CA 0.173 55.858 55.803 -0.196 0.000 0.950 134 Q CB -0.129 28.390 28.738 -0.365 0.000 1.054 134 Q HN 0.701 nan 8.270 nan 0.000 0.482 135 F N 0.986 121.011 119.950 0.125 0.000 2.963 135 F HA 0.334 4.861 4.527 0.000 0.000 0.321 135 F C -0.256 175.683 175.800 0.231 0.000 1.234 135 F CA -0.993 57.096 58.000 0.149 0.000 1.296 135 F CB 0.208 39.286 39.000 0.131 0.000 0.981 135 F HN -0.060 nan 8.300 nan 0.000 0.507 136 R N -0.356 120.244 120.500 0.166 0.000 3.205 136 R HA -0.169 4.171 4.340 0.000 0.000 0.249 136 R C -2.863 173.475 176.300 0.062 0.000 0.937 136 R CA -0.024 56.149 56.100 0.122 0.000 0.641 136 R CB -1.994 28.374 30.300 0.115 0.000 1.114 136 R HN 0.166 nan 8.270 nan 0.000 0.451 137 P HA 0.138 nan 4.420 nan 0.000 0.276 137 P C -2.122 175.125 177.300 -0.088 0.000 1.243 137 P CA -1.333 61.501 63.100 -0.442 0.000 0.768 137 P CB 0.847 32.275 31.700 -0.453 0.000 0.856 138 P HA -0.075 nan 4.420 nan 0.000 0.267 138 P C 1.068 178.490 177.300 0.204 0.000 1.201 138 P CA 0.285 63.476 63.100 0.152 0.000 0.775 138 P CB 0.305 32.193 31.700 0.312 0.000 0.854 139 A N 3.336 126.329 122.820 0.290 0.000 1.851 139 A HA -0.261 4.059 4.320 0.000 0.000 0.216 139 A C 1.986 179.722 177.584 0.253 0.000 1.195 139 A CA 2.071 54.301 52.037 0.321 0.000 0.622 139 A CB -1.969 17.150 19.000 0.198 0.000 0.831 139 A HN 0.822 nan 8.150 nan 0.000 0.444 140 H N 0.289 119.399 119.070 0.065 0.000 2.496 140 H HA -0.138 4.418 4.556 0.000 0.000 0.296 140 H C 1.682 176.987 175.328 -0.037 0.000 1.107 140 H CA 1.725 57.787 56.048 0.025 0.000 1.263 140 H CB -0.978 28.801 29.762 0.028 0.000 1.369 140 H HN 0.473 nan 8.280 nan 0.000 0.541 141 L N -0.774 120.006 121.223 -0.738 0.000 2.056 141 L HA -0.106 4.234 4.340 0.000 0.000 0.207 141 L C 2.510 179.072 176.870 -0.514 0.000 1.078 141 L CA 1.142 55.535 54.840 -0.746 0.000 0.749 141 L CB -0.495 41.038 42.059 -0.878 0.000 0.901 141 L HN 0.089 nan 8.230 nan 0.000 0.433 142 F N -0.094 119.701 119.950 -0.259 0.000 2.113 142 F HA -0.097 4.430 4.527 0.000 0.000 0.297 142 F C 1.308 176.775 175.800 -0.555 0.000 1.103 142 F CA 0.556 58.387 58.000 -0.281 0.000 1.248 142 F CB -0.245 38.659 39.000 -0.159 0.000 0.999 142 F HN -0.100 nan 8.300 nan 0.000 0.475 143 I N 0.816 121.298 120.570 -0.146 0.000 2.224 143 I HA 0.033 4.204 4.170 0.000 0.000 0.293 143 I C 0.549 176.561 176.117 -0.176 0.000 1.155 143 I CA -0.198 61.002 61.300 -0.168 0.000 1.297 143 I CB -0.527 37.486 38.000 0.022 0.000 1.487 143 I HN 0.144 nan 8.210 nan 0.000 0.564 144 H N 1.768 120.803 119.070 -0.058 0.000 2.561 144 H HA -0.004 4.552 4.556 0.000 0.000 0.278 144 H C 1.296 176.530 175.328 -0.158 0.000 1.014 144 H CA 0.684 56.645 56.048 -0.145 0.000 1.211 144 H CB -0.485 29.147 29.762 -0.216 0.000 1.365 144 H HN 0.475 nan 8.280 nan 0.000 0.594 145 H N 0.162 119.289 119.070 0.094 0.000 2.568 145 H HA 0.069 4.625 4.556 0.000 0.000 0.275 145 H C 0.220 175.586 175.328 0.063 0.000 1.028 145 H CA 0.873 56.968 56.048 0.078 0.000 1.173 145 H CB 0.214 30.007 29.762 0.052 0.000 1.335 145 H HN 0.463 nan 8.280 nan 0.000 0.614 146 Q N -0.042 119.840 119.800 0.138 0.000 2.617 146 Q HA 0.247 4.587 4.340 0.000 0.000 0.270 146 Q C -2.811 173.267 176.000 0.131 0.000 0.967 146 Q CA -1.323 54.550 55.803 0.116 0.000 0.887 146 Q CB 2.182 30.984 28.738 0.106 0.000 1.516 146 Q HN -0.081 nan 8.270 nan 0.000 0.395 147 P HA 0.191 nan 4.420 nan 0.000 0.279 147 P C -0.699 176.651 177.300 0.084 0.000 1.282 147 P CA -0.612 62.572 63.100 0.140 0.000 0.788 147 P CB 0.575 32.328 31.700 0.088 0.000 1.139 148 L N 1.762 122.974 121.223 -0.019 0.000 2.513 148 L HA 0.170 4.511 4.340 0.000 0.000 0.272 148 L C -2.022 174.800 176.870 -0.080 0.000 1.187 148 L CA -1.201 53.505 54.840 -0.222 0.000 0.895 148 L CB -1.184 40.669 42.059 -0.344 0.000 1.147 148 L HN 0.267 nan 8.230 nan 0.000 0.483 149 P HA -0.048 nan 4.420 nan 0.000 0.263 149 P C 0.787 178.074 177.300 -0.021 0.000 1.168 149 P CA 0.365 63.452 63.100 -0.023 0.000 0.759 149 P CB 0.316 32.005 31.700 -0.019 0.000 0.782 150 T N 2.231 116.782 114.554 -0.006 0.000 2.680 150 T HA -0.168 4.183 4.350 0.000 0.000 0.268 150 T C 1.163 175.859 174.700 -0.006 0.000 1.033 150 T CA 1.379 63.477 62.100 -0.002 0.000 1.152 150 T CB -0.319 68.551 68.868 0.004 0.000 0.859 150 T HN 0.306 nan 8.240 nan 0.000 0.452 151 L N -0.244 120.974 121.223 -0.008 0.000 2.808 151 L HA 0.551 4.891 4.340 0.000 0.000 0.246 151 L C 1.118 177.981 176.870 -0.012 0.000 1.153 151 L CA -0.547 54.289 54.840 -0.007 0.000 0.956 151 L CB -1.869 40.188 42.059 -0.003 0.000 1.270 151 L HN 0.167 nan 8.230 nan 0.000 0.528 152 A N 2.248 125.055 122.820 -0.021 0.000 2.429 152 A HA 0.434 4.754 4.320 0.000 0.000 0.242 152 A C -1.772 175.800 177.584 -0.021 0.000 1.088 152 A CA -0.354 51.668 52.037 -0.024 0.000 0.784 152 A CB -0.747 18.226 19.000 -0.045 0.000 1.038 152 A HN 0.145 nan 8.150 nan 0.000 0.501 153 P HA 0.232 nan 4.420 nan 0.000 0.280 153 P C 0.454 177.751 177.300 -0.005 0.000 1.244 153 P CA -0.280 62.818 63.100 -0.004 0.000 0.784 153 P CB 1.193 32.895 31.700 0.004 0.000 0.913 154 V N 3.359 123.275 119.914 0.003 0.000 2.446 154 V HA -0.157 3.963 4.120 0.000 0.000 0.244 154 V C 2.480 178.600 176.094 0.042 0.000 1.039 154 V CA 0.832 63.140 62.300 0.014 0.000 1.045 154 V CB -1.186 30.645 31.823 0.013 0.000 0.681 154 V HN 0.440 nan 8.190 nan 0.000 0.459 155 L N 1.486 122.731 121.223 0.038 0.000 2.123 155 L HA -0.189 4.151 4.340 0.000 0.000 0.217 155 L C -0.175 176.744 176.870 0.081 0.000 1.081 155 L CA 2.633 57.505 54.840 0.053 0.000 0.772 155 L CB -1.790 40.291 42.059 0.035 0.000 0.890 155 L HN 0.268 nan 8.230 nan 0.000 0.437 156 P HA -0.179 nan 4.420 nan 0.000 0.215 156 P C 1.902 179.296 177.300 0.157 0.000 1.153 156 P CA 1.295 64.455 63.100 0.100 0.000 0.853 156 P CB -0.092 31.656 31.700 0.079 0.000 0.788 157 L N -0.575 120.750 121.223 0.170 0.000 2.023 157 L HA -0.101 4.239 4.340 0.000 0.000 0.205 157 L C 2.158 179.210 176.870 0.303 0.000 1.073 157 L CA 1.794 56.790 54.840 0.260 0.000 0.745 157 L CB -1.248 40.952 42.059 0.236 0.000 0.900 157 L HN -0.211 nan 8.230 nan 0.000 0.435 158 V N -0.258 119.789 119.914 0.223 0.000 2.324 158 V HA -0.338 3.782 4.120 0.000 0.000 0.250 158 V C 2.413 178.645 176.094 0.230 0.000 1.060 158 V CA 2.303 64.748 62.300 0.241 0.000 1.042 158 V CB -1.405 30.505 31.823 0.146 0.000 0.650 158 V HN 0.588 nan 8.190 nan 0.000 0.450 159 T N -1.337 113.324 114.554 0.177 0.000 2.962 159 T HA -0.198 4.153 4.350 0.000 0.000 0.270 159 T C 1.780 176.584 174.700 0.173 0.000 1.088 159 T CA 1.729 63.911 62.100 0.136 0.000 1.127 159 T CB -0.318 68.620 68.868 0.116 0.000 0.883 159 T HN 0.730 nan 8.240 nan 0.000 0.493 160 H N 0.409 119.564 119.070 0.142 0.000 2.384 160 H HA 0.159 4.715 4.556 0.000 0.000 0.300 160 H C 1.815 177.202 175.328 0.099 0.000 1.057 160 H CA 0.929 57.065 56.048 0.148 0.000 1.370 160 H CB -0.524 29.360 29.762 0.204 0.000 1.417 160 H HN 0.386 nan 8.280 nan 0.000 0.527 161 F N 1.256 121.185 119.950 -0.035 0.000 2.011 161 F HA -0.260 4.267 4.527 0.000 0.000 0.296 161 F C 2.546 178.235 175.800 -0.184 0.000 1.144 161 F CA 2.061 59.980 58.000 -0.136 0.000 1.185 161 F CB -0.759 38.264 39.000 0.038 0.000 0.961 161 F HN 0.259 nan 8.300 nan 0.000 0.485 162 A N -0.346 122.159 122.820 -0.524 0.000 2.084 162 A HA -0.228 4.093 4.320 0.000 0.000 0.221 162 A C 1.691 179.031 177.584 -0.407 0.000 1.161 162 A CA 2.089 53.777 52.037 -0.583 0.000 0.653 162 A CB -0.986 17.864 19.000 -0.250 0.000 0.802 162 A HN 0.589 nan 8.150 nan 0.000 0.457 163 D N -0.052 120.158 120.400 -0.317 0.000 2.110 163 D HA -0.086 4.554 4.640 0.000 0.000 0.202 163 D C 1.807 177.776 176.300 -0.551 0.000 0.975 163 D CA 1.627 55.476 54.000 -0.252 0.000 0.839 163 D CB -0.310 40.480 40.800 -0.018 0.000 0.996 163 D HN 0.609 nan 8.370 nan 0.000 0.464 164 I N -1.121 118.950 120.570 -0.832 0.000 2.928 164 I HA 0.015 4.185 4.170 0.000 0.000 0.266 164 I C 1.537 177.204 176.117 -0.749 0.000 1.234 164 I CA 0.939 61.599 61.300 -1.066 0.000 1.483 164 I CB -0.758 36.398 38.000 -1.405 0.000 1.097 164 I HN -0.081 nan 8.210 nan 0.000 0.455 165 N N 0.756 119.058 118.700 -0.665 0.000 2.092 165 N HA -0.155 4.585 4.740 0.000 0.000 0.189 165 N C 1.706 176.969 175.510 -0.412 0.000 1.040 165 N CA 1.629 54.342 53.050 -0.563 0.000 0.845 165 N CB -0.003 38.063 38.487 -0.702 0.000 1.017 165 N HN 0.316 nan 8.380 nan 0.000 0.426 166 T N 0.507 114.854 114.554 -0.345 0.000 2.737 166 T HA -0.180 4.170 4.350 0.000 0.000 0.269 166 T C 1.461 176.060 174.700 -0.169 0.000 1.040 166 T CA 1.152 63.125 62.100 -0.211 0.000 1.142 166 T CB -0.419 68.360 68.868 -0.149 0.000 0.861 166 T HN 0.311 nan 8.240 nan 0.000 0.456 167 F N 1.164 120.884 119.950 -0.383 0.000 2.146 167 F HA 0.069 4.596 4.527 0.000 0.000 0.298 167 F C 2.129 177.741 175.800 -0.312 0.000 1.096 167 F CA 1.067 58.860 58.000 -0.344 0.000 1.275 167 F CB -0.510 38.129 39.000 -0.602 0.000 1.008 167 F HN 0.064 nan 8.300 nan 0.000 0.480 168 M N -0.056 119.063 119.600 -0.802 0.000 2.067 168 M HA -0.196 4.285 4.480 0.000 0.000 0.260 168 M C 2.092 178.072 176.300 -0.533 0.000 1.069 168 M CA 1.859 56.663 55.300 -0.827 0.000 1.117 168 M CB -0.632 31.601 32.600 -0.610 0.000 1.334 168 M HN 0.048 nan 8.290 nan 0.000 0.407 169 V N 0.967 120.656 119.914 -0.375 0.000 2.688 169 V HA -0.261 3.860 4.120 0.000 0.000 0.256 169 V C 2.187 178.155 176.094 -0.210 0.000 1.084 169 V CA 1.417 63.566 62.300 -0.250 0.000 1.103 169 V CB -0.887 30.827 31.823 -0.182 0.000 0.688 169 V HN 0.466 nan 8.190 nan 0.000 0.480 170 L N -0.790 120.296 121.223 -0.228 0.000 2.072 170 L HA -0.123 4.217 4.340 0.000 0.000 0.205 170 L C 2.739 179.510 176.870 -0.164 0.000 1.079 170 L CA 1.148 55.903 54.840 -0.142 0.000 0.752 170 L CB -0.596 41.433 42.059 -0.049 0.000 0.906 170 L HN 0.271 nan 8.230 nan 0.000 0.436 171 Q N -0.239 119.393 119.800 -0.280 0.000 2.119 171 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 171 Q C 2.484 178.395 176.000 -0.149 0.000 0.972 171 Q CA 1.153 56.829 55.803 -0.212 0.000 0.847 171 Q CB -0.527 28.011 28.738 -0.334 0.000 0.903 171 Q HN 0.359 nan 8.270 nan 0.000 0.433 172 V N 1.469 121.276 119.914 -0.178 0.000 2.324 172 V HA -0.267 3.853 4.120 0.000 0.000 0.250 172 V C 2.337 178.408 176.094 -0.038 0.000 1.060 172 V CA 1.593 63.842 62.300 -0.084 0.000 1.042 172 V CB -0.561 31.183 31.823 -0.131 0.000 0.650 172 V HN 0.276 nan 8.190 nan 0.000 0.450 173 I N -0.732 119.774 120.570 -0.108 0.000 2.202 173 I HA -0.234 3.936 4.170 0.000 0.000 0.242 173 I C 2.589 178.611 176.117 -0.158 0.000 1.091 173 I CA 1.531 62.761 61.300 -0.117 0.000 1.368 173 I CB -0.419 37.531 38.000 -0.084 0.000 1.058 173 I HN 0.259 nan 8.210 nan 0.000 0.410 174 K N 0.226 120.500 120.400 -0.211 0.000 2.113 174 K HA -0.245 4.075 4.320 0.000 0.000 0.208 174 K C 2.107 178.326 176.600 -0.636 0.000 1.047 174 K CA 1.690 57.711 56.287 -0.444 0.000 0.928 174 K CB -0.301 31.873 32.500 -0.545 0.000 0.716 174 K HN 0.191 nan 8.250 nan 0.000 0.446 175 F N 2.029 121.675 119.950 -0.506 0.000 2.102 175 F HA -0.216 4.311 4.527 0.000 0.000 0.298 175 F C 2.348 178.038 175.800 -0.183 0.000 1.105 175 F CA 2.071 59.922 58.000 -0.247 0.000 1.239 175 F CB -0.921 38.001 39.000 -0.130 0.000 0.991 175 F HN 0.030 nan 8.300 nan 0.000 0.474 176 T N -2.195 112.044 114.554 -0.525 0.000 3.007 176 T HA -0.110 4.240 4.350 0.000 0.000 0.270 176 T C 1.774 176.312 174.700 -0.269 0.000 1.107 176 T CA 1.097 62.780 62.100 -0.696 0.000 1.118 176 T CB -0.507 67.799 68.868 -0.938 0.000 0.889 176 T HN 0.336 nan 8.240 nan 0.000 0.506 177 K N 0.760 121.063 120.400 -0.161 0.000 2.365 177 K HA 0.050 4.371 4.320 0.000 0.000 0.197 177 K C 0.670 177.260 176.600 -0.018 0.000 1.042 177 K CA 0.538 56.810 56.287 -0.026 0.000 0.987 177 K CB 0.108 32.590 32.500 -0.030 0.000 0.779 177 K HN 0.233 nan 8.250 nan 0.000 0.484 178 D N 1.308 121.672 120.400 -0.061 0.000 2.881 178 D HA 0.144 4.784 4.640 0.000 0.000 0.240 178 D C -0.802 175.484 176.300 -0.024 0.000 1.249 178 D CA 0.295 54.308 54.000 0.021 0.000 0.839 178 D CB -0.103 40.782 40.800 0.141 0.000 1.042 178 D HN 0.062 nan 8.370 nan 0.000 0.475 179 L N 0.241 121.454 121.223 -0.017 0.000 2.441 179 L HA 0.296 4.636 4.340 0.000 0.000 0.270 179 L C -1.764 175.160 176.870 0.090 0.000 0.973 179 L CA -1.840 53.016 54.840 0.025 0.000 0.842 179 L CB 2.646 44.709 42.059 0.006 0.000 1.239 179 L HN -0.278 nan 8.230 nan 0.000 0.406 180 P HA -0.120 nan 4.420 nan 0.000 0.214 180 P C 1.713 179.055 177.300 0.070 0.000 1.162 180 P CA 0.823 63.959 63.100 0.060 0.000 0.879 180 P CB 0.409 32.136 31.700 0.045 0.000 0.786 181 V N -1.277 118.693 119.914 0.093 0.000 2.343 181 V HA -0.234 3.886 4.120 0.000 0.000 0.247 181 V C 2.218 178.413 176.094 0.168 0.000 1.051 181 V CA 1.684 64.036 62.300 0.085 0.000 1.036 181 V CB -1.312 30.537 31.823 0.043 0.000 0.654 181 V HN -0.000 nan 8.190 nan 0.000 0.451 182 F N 0.963 121.002 119.950 0.149 0.000 2.163 182 F HA -0.033 4.494 4.527 0.000 0.000 0.297 182 F C 2.540 178.372 175.800 0.054 0.000 1.094 182 F CA 1.301 59.390 58.000 0.148 0.000 1.290 182 F CB -0.166 38.861 39.000 0.046 0.000 1.017 182 F HN -0.062 nan 8.300 nan 0.000 0.483 183 R N -0.299 120.259 120.500 0.096 0.000 2.193 183 R HA -0.093 4.247 4.340 0.000 0.000 0.229 183 R C 2.378 178.646 176.300 -0.053 0.000 1.110 183 R CA 1.063 57.168 56.100 0.007 0.000 0.988 183 R CB -1.563 28.765 30.300 0.048 0.000 0.871 183 R HN 0.333 nan 8.270 nan 0.000 0.458 184 S N -0.088 115.587 115.700 -0.042 0.000 2.561 184 S HA 0.081 4.551 4.470 0.000 0.000 0.225 184 S C 0.752 175.298 174.600 -0.091 0.000 0.977 184 S CA -0.117 58.053 58.200 -0.050 0.000 0.926 184 S CB 0.044 63.228 63.200 -0.025 0.000 0.769 184 S HN 0.102 nan 8.310 nan 0.000 0.533 185 L N 3.068 124.190 121.223 -0.167 0.000 2.334 185 L HA 0.476 4.816 4.340 0.000 0.000 0.277 185 L C -2.096 174.664 176.870 -0.184 0.000 1.075 185 L CA -2.676 52.050 54.840 -0.191 0.000 0.804 185 L CB 1.041 42.923 42.059 -0.295 0.000 1.174 185 L HN 0.091 nan 8.230 nan 0.000 0.438 186 P HA -0.015 nan 4.420 nan 0.000 0.266 186 P C 0.942 178.175 177.300 -0.112 0.000 1.195 186 P CA -0.275 62.769 63.100 -0.094 0.000 0.768 186 P CB 0.875 32.538 31.700 -0.062 0.000 0.838 187 I N 2.580 123.098 120.570 -0.085 0.000 2.143 187 I HA -0.273 3.897 4.170 0.000 0.000 0.245 187 I C 2.003 178.088 176.117 -0.053 0.000 1.068 187 I CA 1.939 63.197 61.300 -0.070 0.000 1.326 187 I CB -1.631 36.346 38.000 -0.038 0.000 1.028 187 I HN 0.489 nan 8.210 nan 0.000 0.412 188 E N 0.521 120.697 120.200 -0.040 0.000 2.273 188 E HA -0.233 4.117 4.350 0.000 0.000 0.198 188 E C 1.386 177.973 176.600 -0.021 0.000 1.002 188 E CA 1.355 57.741 56.400 -0.023 0.000 0.828 188 E CB -0.102 29.586 29.700 -0.019 0.000 0.747 188 E HN 0.585 nan 8.360 nan 0.000 0.491 189 D N 0.023 120.395 120.400 -0.047 0.000 2.323 189 D HA -0.032 4.608 4.640 0.000 0.000 0.218 189 D C 1.835 178.105 176.300 -0.050 0.000 0.973 189 D CA 0.419 54.395 54.000 -0.040 0.000 0.890 189 D CB -0.131 40.634 40.800 -0.058 0.000 1.011 189 D HN 0.131 nan 8.370 nan 0.000 0.499 190 Q N 0.476 120.182 119.800 -0.158 0.000 2.096 190 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 190 Q C 2.297 178.387 176.000 0.150 0.000 0.982 190 Q CA 0.937 56.640 55.803 -0.166 0.000 0.850 190 Q CB -0.016 28.570 28.738 -0.252 0.000 0.901 190 Q HN 0.347 nan 8.270 nan 0.000 0.422 191 I N 0.597 121.203 120.570 0.060 0.000 2.113 191 I HA -0.282 3.888 4.170 0.000 0.000 0.238 191 I C 2.299 178.457 176.117 0.067 0.000 1.070 191 I CA 1.198 62.536 61.300 0.063 0.000 1.332 191 I CB -0.377 37.639 38.000 0.027 0.000 1.044 191 I HN 0.097 nan 8.210 nan 0.000 0.402 192 S N 0.867 116.598 115.700 0.052 0.000 2.419 192 S HA -0.119 4.351 4.470 0.000 0.000 0.235 192 S C 1.947 176.592 174.600 0.073 0.000 1.019 192 S CA 1.189 59.420 58.200 0.051 0.000 0.982 192 S CB -0.321 62.902 63.200 0.039 0.000 0.789 192 S HN 0.355 nan 8.310 nan 0.000 0.490 193 L N 0.024 121.320 121.223 0.121 0.000 2.179 193 L HA 0.029 4.369 4.340 0.000 0.000 0.208 193 L C 1.958 178.884 176.870 0.092 0.000 1.096 193 L CA 0.496 55.426 54.840 0.151 0.000 0.779 193 L CB -0.275 41.977 42.059 0.321 0.000 0.922 193 L HN 0.287 nan 8.230 nan 0.000 0.443 194 L N -0.045 121.244 121.223 0.109 0.000 2.095 194 L HA -0.094 4.246 4.340 0.000 0.000 0.204 194 L C 2.389 179.268 176.870 0.014 0.000 1.080 194 L CA 1.624 56.481 54.840 0.029 0.000 0.759 194 L CB -0.632 41.456 42.059 0.048 0.000 0.914 194 L HN 0.102 nan 8.230 nan 0.000 0.439 195 K N -0.991 119.428 120.400 0.032 0.000 2.147 195 K HA -0.071 4.250 4.320 0.000 0.000 0.205 195 K C 1.951 178.567 176.600 0.026 0.000 1.049 195 K CA 1.197 57.499 56.287 0.025 0.000 0.936 195 K CB -0.443 32.073 32.500 0.027 0.000 0.722 195 K HN 0.409 nan 8.250 nan 0.000 0.446 196 G N 0.430 109.247 108.800 0.028 0.000 2.492 196 G HA2 -0.008 3.952 3.960 0.000 0.000 0.214 196 G HA3 -0.008 3.952 3.960 0.000 0.000 0.214 196 G C 1.454 176.361 174.900 0.010 0.000 1.147 196 G CA 0.567 45.682 45.100 0.025 0.000 0.809 196 G HN 0.314 nan 8.290 nan 0.000 0.533 197 A N 0.928 123.743 122.820 -0.008 0.000 1.881 197 A HA 0.572 4.892 4.320 0.000 0.000 0.210 197 A C 2.728 180.285 177.584 -0.045 0.000 1.239 197 A CA 1.663 53.680 52.037 -0.034 0.000 0.629 197 A CB -1.018 17.938 19.000 -0.073 0.000 0.906 197 A HN 0.988 nan 8.150 nan 0.000 0.460 198 A N -0.206 122.579 122.820 -0.059 0.000 1.853 198 A HA -0.336 3.984 4.320 0.000 0.000 0.255 198 A C 2.220 179.751 177.584 -0.088 0.000 2.273 198 A CA 3.109 55.101 52.037 -0.076 0.000 0.797 198 A CB -1.614 17.349 19.000 -0.060 0.000 0.844 198 A HN 0.757 nan 8.150 nan 0.000 0.520 199 V N -0.695 119.184 119.914 -0.057 0.000 2.261 199 V HA -0.289 3.831 4.120 0.000 0.000 0.246 199 V C 2.430 178.486 176.094 -0.064 0.000 1.047 199 V CA 2.614 64.862 62.300 -0.087 0.000 1.015 199 V CB -0.934 30.892 31.823 0.005 0.000 0.642 199 V HN 0.717 nan 8.190 nan 0.000 0.446 200 E N -0.147 120.048 120.200 -0.008 0.000 2.070 200 E HA -0.257 4.093 4.350 0.000 0.000 0.197 200 E C 2.092 178.691 176.600 -0.001 0.000 1.004 200 E CA 1.869 58.272 56.400 0.005 0.000 0.805 200 E CB -0.297 29.388 29.700 -0.025 0.000 0.744 200 E HN 0.578 nan 8.360 nan 0.000 0.451 201 I N 0.548 121.093 120.570 -0.042 0.000 2.335 201 I HA -0.347 3.823 4.170 0.000 0.000 0.251 201 I C 2.373 178.440 176.117 -0.083 0.000 1.129 201 I CA 0.632 61.897 61.300 -0.058 0.000 1.402 201 I CB -0.287 37.667 38.000 -0.076 0.000 1.069 201 I HN 0.292 nan 8.210 nan 0.000 0.424 202 C N -0.194 119.022 119.300 -0.139 0.000 2.462 202 C HA -0.165 4.296 4.460 0.000 0.000 0.278 202 C C 2.798 177.714 174.990 -0.123 0.000 1.253 202 C CA 0.546 59.443 59.018 -0.202 0.000 1.713 202 C CB -1.358 26.178 27.740 -0.340 0.000 2.049 202 C HN 0.497 nan 8.230 nan 0.000 0.477 203 H N 0.817 119.857 119.070 -0.050 0.000 2.319 203 H HA -0.115 4.441 4.556 0.000 0.000 0.297 203 H C 2.158 177.550 175.328 0.107 0.000 1.097 203 H CA 1.933 58.030 56.048 0.082 0.000 1.285 203 H CB -0.610 29.145 29.762 -0.012 0.000 1.368 203 H HN 0.498 nan 8.280 nan 0.000 0.495 204 I N 0.193 120.855 120.570 0.153 0.000 2.091 204 I HA -0.289 3.881 4.170 0.000 0.000 0.239 204 I C 2.626 178.681 176.117 -0.104 0.000 1.061 204 I CA 1.362 62.682 61.300 0.034 0.000 1.317 204 I CB -0.616 37.394 38.000 0.017 0.000 1.031 204 I HN 0.019 nan 8.210 nan 0.000 0.401 205 V N 0.727 120.615 119.914 -0.044 0.000 2.261 205 V HA -0.280 3.840 4.120 0.000 0.000 0.246 205 V C 2.475 178.645 176.094 0.127 0.000 1.047 205 V CA 1.727 64.024 62.300 -0.005 0.000 1.015 205 V CB -0.781 31.114 31.823 0.120 0.000 0.642 205 V HN 0.344 nan 8.190 nan 0.000 0.446 206 L N 1.444 122.860 121.223 0.322 0.000 2.034 206 L HA -0.300 4.040 4.340 0.000 0.000 0.217 206 L C 2.360 179.484 176.870 0.423 0.000 1.077 206 L CA 2.470 57.605 54.840 0.492 0.000 0.769 206 L CB -1.200 41.054 42.059 0.325 0.000 0.890 206 L HN 0.470 nan 8.230 nan 0.000 0.435 207 N N -0.919 118.006 118.700 0.376 0.000 2.417 207 N HA -0.218 4.522 4.740 0.000 0.000 0.187 207 N C 1.575 177.127 175.510 0.071 0.000 1.027 207 N CA 1.781 55.015 53.050 0.307 0.000 0.891 207 N CB -0.099 38.369 38.487 -0.032 0.000 0.956 207 N HN 0.750 nan 8.380 nan 0.000 0.442 208 T N -3.077 111.376 114.554 -0.170 0.000 3.035 208 T HA -0.065 4.286 4.350 0.000 0.000 0.268 208 T C 1.803 176.414 174.700 -0.149 0.000 1.109 208 T CA 1.581 63.560 62.100 -0.202 0.000 1.119 208 T CB -0.477 68.171 68.868 -0.367 0.000 0.900 208 T HN 0.304 nan 8.240 nan 0.000 0.503 209 T N -1.879 112.597 114.554 -0.131 0.000 3.037 209 T HA 0.282 4.632 4.350 0.000 0.000 0.252 209 T C 0.430 175.143 174.700 0.022 0.000 1.073 209 T CA -0.725 61.323 62.100 -0.087 0.000 1.091 209 T CB -0.768 68.058 68.868 -0.070 0.000 0.935 209 T HN 0.292 nan 8.240 nan 0.000 0.488 210 F N 2.483 122.358 119.950 -0.124 0.000 2.623 210 F HA 0.246 4.773 4.527 0.000 0.000 0.386 210 F C 0.600 176.281 175.800 -0.199 0.000 1.068 210 F CA -1.081 56.708 58.000 -0.352 0.000 1.265 210 F CB 0.185 38.976 39.000 -0.349 0.000 1.026 210 F HN 0.256 nan 8.300 nan 0.000 0.568 211 C N 8.927 127.832 119.300 -0.660 0.000 2.239 211 C HA 0.326 4.786 4.460 0.000 0.000 0.325 211 C C 1.517 176.261 174.990 -0.411 0.000 1.231 211 C CA -0.910 57.879 59.018 -0.382 0.000 1.652 211 C CB -1.395 26.154 27.740 -0.318 0.000 2.284 211 C HN 1.054 nan 8.230 nan 0.000 0.499 212 L N 3.818 124.986 121.223 -0.090 0.000 1.990 212 L HA -0.225 4.116 4.340 0.000 0.000 0.213 212 L C 2.708 179.553 176.870 -0.042 0.000 1.072 212 L CA 1.964 56.826 54.840 0.037 0.000 0.755 212 L CB -0.498 41.604 42.059 0.071 0.000 0.889 212 L HN 0.788 nan 8.230 nan 0.000 0.432 213 Q N -0.537 119.220 119.800 -0.072 0.000 1.927 213 Q HA -0.240 4.100 4.340 0.000 0.000 0.210 213 Q C 2.231 178.170 176.000 -0.101 0.000 1.001 213 Q CA 2.561 58.322 55.803 -0.069 0.000 0.862 213 Q CB -0.629 28.068 28.738 -0.069 0.000 0.934 213 Q HN 0.639 nan 8.270 nan 0.000 0.420 214 T N -2.101 112.363 114.554 -0.150 0.000 2.833 214 T HA -0.206 4.144 4.350 0.000 0.000 0.269 214 T C 0.928 175.506 174.700 -0.203 0.000 1.054 214 T CA 1.266 63.265 62.100 -0.167 0.000 1.135 214 T CB -0.092 68.660 68.868 -0.193 0.000 0.869 214 T HN 0.380 nan 8.240 nan 0.000 0.466 215 Q N 0.934 120.534 119.800 -0.333 0.000 2.493 215 Q HA -0.126 4.214 4.340 0.000 0.000 0.278 215 Q C -0.988 174.772 176.000 -0.399 0.000 1.198 215 Q CA 0.643 56.214 55.803 -0.387 0.000 0.880 215 Q CB -2.370 26.322 28.738 -0.077 0.000 1.260 215 Q HN 0.886 nan 8.270 nan 0.000 0.470 216 N N -0.762 117.594 118.700 -0.572 0.000 2.321 216 N HA 0.629 5.369 4.740 0.000 0.000 0.290 216 N C -1.161 174.090 175.510 -0.431 0.000 1.212 216 N CA -0.834 52.043 53.050 -0.288 0.000 0.767 216 N CB 0.804 39.198 38.487 -0.154 0.000 1.494 216 N HN 0.001 nan 8.380 nan 0.000 0.479 217 F N 1.640 121.603 119.950 0.022 0.000 2.404 217 F HA 0.323 4.850 4.527 0.000 0.000 0.358 217 F C 0.046 175.909 175.800 0.105 0.000 1.120 217 F CA -0.591 57.472 58.000 0.106 0.000 1.144 217 F CB 0.576 39.740 39.000 0.272 0.000 1.133 217 F HN 0.118 nan 8.300 nan 0.000 0.495 218 L N 4.590 125.893 121.223 0.134 0.000 2.314 218 L HA 0.303 4.643 4.340 0.000 0.000 0.275 218 L C -0.789 176.144 176.870 0.104 0.000 1.068 218 L CA -0.398 54.473 54.840 0.052 0.000 0.894 218 L CB 0.326 42.347 42.059 -0.063 0.000 1.275 218 L HN 0.652 nan 8.230 nan 0.000 0.432 219 C N 3.763 123.180 119.300 0.195 0.000 2.225 219 C HA 0.599 5.059 4.460 0.000 0.000 0.437 219 C C 1.497 176.548 174.990 0.102 0.000 1.039 219 C CA 0.097 59.212 59.018 0.162 0.000 1.406 219 C CB -1.303 26.582 27.740 0.242 0.000 1.548 219 C HN 1.163 nan 8.230 nan 0.000 0.515 220 G N 4.523 113.363 108.800 0.067 0.000 2.559 220 G HA2 -0.228 3.732 3.960 0.000 0.000 0.282 220 G HA3 -0.228 3.732 3.960 0.000 0.000 0.282 220 G C -0.876 174.078 174.900 0.090 0.000 1.177 220 G CA 0.421 45.570 45.100 0.080 0.000 0.960 220 G HN 0.344 nan 8.290 nan 0.000 0.540 221 P HA 0.261 nan 4.420 nan 0.000 0.228 221 P C 1.192 178.581 177.300 0.148 0.000 1.166 221 P CA 0.507 63.718 63.100 0.184 0.000 0.812 221 P CB 0.109 31.973 31.700 0.273 0.000 0.857 222 L N 0.364 121.577 121.223 -0.017 0.000 2.466 222 L HA 0.388 4.728 4.340 0.000 0.000 0.257 222 L C 0.967 177.740 176.870 -0.162 0.000 1.189 222 L CA -0.564 54.128 54.840 -0.247 0.000 0.813 222 L CB 0.163 41.953 42.059 -0.448 0.000 1.118 222 L HN -0.105 nan 8.230 nan 0.000 0.471 223 R N 0.970 121.307 120.500 -0.272 0.000 2.605 223 R HA 0.316 4.657 4.340 0.000 0.000 0.291 223 R C -1.941 174.252 176.300 -0.178 0.000 1.226 223 R CA -0.544 55.455 56.100 -0.168 0.000 0.981 223 R CB 0.763 30.897 30.300 -0.276 0.000 1.215 223 R HN 0.433 nan 8.270 nan 0.000 0.428 224 Y N 2.125 122.527 120.300 0.170 0.000 2.308 224 Y HA 0.346 4.897 4.550 0.000 0.000 0.329 224 Y C 1.127 177.196 175.900 0.281 0.000 1.111 224 Y CA -0.019 58.214 58.100 0.220 0.000 1.179 224 Y CB 1.832 40.449 38.460 0.262 0.000 1.201 224 Y HN 0.584 nan 8.280 nan 0.000 0.483 225 T N -1.007 113.764 114.554 0.361 0.000 2.905 225 T HA 0.357 4.707 4.350 0.000 0.000 0.283 225 T C 0.657 175.517 174.700 0.267 0.000 1.031 225 T CA -0.836 61.421 62.100 0.261 0.000 1.002 225 T CB 1.159 70.089 68.868 0.103 0.000 1.200 225 T HN 0.703 nan 8.240 nan 0.000 0.560 226 I N 0.253 120.809 120.570 -0.023 0.000 2.830 226 I HA -0.009 4.161 4.170 0.000 0.000 0.263 226 I C 1.576 177.709 176.117 0.027 0.000 1.230 226 I CA 1.147 62.361 61.300 -0.145 0.000 1.480 226 I CB -0.108 37.463 38.000 -0.714 0.000 1.095 226 I HN 0.706 nan 8.210 nan 0.000 0.455 227 E N 0.029 120.260 120.200 0.053 0.000 2.400 227 E HA -0.085 4.265 4.350 0.000 0.000 0.195 227 E C 1.521 178.202 176.600 0.135 0.000 1.012 227 E CA 0.289 56.737 56.400 0.081 0.000 0.875 227 E CB -0.106 29.629 29.700 0.059 0.000 0.859 227 E HN 0.388 nan 8.360 nan 0.000 0.498 228 D N 0.650 121.161 120.400 0.186 0.000 2.084 228 D HA -0.085 4.555 4.640 0.000 0.000 0.196 228 D C 2.102 178.524 176.300 0.202 0.000 0.985 228 D CA 1.582 55.722 54.000 0.234 0.000 0.826 228 D CB -0.491 40.501 40.800 0.320 0.000 0.978 228 D HN 0.308 nan 8.370 nan 0.000 0.456 229 G N 0.700 109.633 108.800 0.222 0.000 2.442 229 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 229 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 229 G C 1.699 176.775 174.900 0.293 0.000 1.141 229 G CA 1.321 46.574 45.100 0.256 0.000 0.763 229 G HN 0.392 nan 8.290 nan 0.000 0.554 230 A N 0.527 123.481 122.820 0.223 0.000 1.933 230 A HA -0.008 4.313 4.320 0.000 0.000 0.218 230 A C 2.502 180.161 177.584 0.125 0.000 1.175 230 A CA 1.514 53.662 52.037 0.185 0.000 0.628 230 A CB -0.307 18.773 19.000 0.133 0.000 0.814 230 A HN 0.214 nan 8.150 nan 0.000 0.444 231 R N -0.332 120.231 120.500 0.105 0.000 2.075 231 R HA -0.071 4.270 4.340 0.000 0.000 0.232 231 R C 1.921 178.244 176.300 0.038 0.000 1.126 231 R CA 1.459 57.598 56.100 0.066 0.000 0.963 231 R CB -1.224 29.117 30.300 0.068 0.000 0.858 231 R HN 0.420 nan 8.270 nan 0.000 0.435 232 V N -0.005 119.931 119.914 0.036 0.000 3.330 232 V HA -0.046 4.074 4.120 0.000 0.000 0.273 232 V C 1.657 177.650 176.094 -0.169 0.000 1.179 232 V CA 1.453 63.721 62.300 -0.054 0.000 1.174 232 V CB -0.754 30.993 31.823 -0.126 0.000 0.794 232 V HN 0.663 nan 8.190 nan 0.000 0.527 233 G N -0.797 107.954 108.800 -0.081 0.000 2.238 233 G HA2 -0.247 3.714 3.960 0.000 0.000 0.217 233 G HA3 -0.247 3.714 3.960 0.000 0.000 0.217 233 G C 0.072 174.962 174.900 -0.017 0.000 0.996 233 G CA -0.274 44.770 45.100 -0.095 0.000 0.632 233 G HN 0.426 nan 8.290 nan 0.000 0.503 234 F N 3.559 123.574 119.950 0.109 0.000 2.569 234 F HA 0.209 4.737 4.527 0.000 0.000 0.395 234 F C 1.630 177.561 175.800 0.218 0.000 1.028 234 F CA 0.240 58.349 58.000 0.182 0.000 1.158 234 F CB 0.337 39.516 39.000 0.299 0.000 1.023 234 F HN 0.209 nan 8.300 nan 0.000 0.547 235 Q N 2.120 122.152 119.800 0.386 0.000 2.379 235 Q HA -0.114 4.226 4.340 0.000 0.000 0.320 235 Q C 1.407 177.591 176.000 0.307 0.000 1.153 235 Q CA 0.163 56.136 55.803 0.284 0.000 0.993 235 Q CB 0.705 29.551 28.738 0.180 0.000 1.265 235 Q HN 0.774 nan 8.270 nan 0.000 0.423 236 V N 2.811 122.853 119.914 0.213 0.000 2.233 236 V HA -0.337 3.784 4.120 0.000 0.000 0.247 236 V C 1.727 177.928 176.094 0.179 0.000 1.050 236 V CA 2.518 64.924 62.300 0.178 0.000 1.010 236 V CB -0.322 31.572 31.823 0.118 0.000 0.637 236 V HN 0.854 nan 8.190 nan 0.000 0.444 237 E N -0.722 119.574 120.200 0.160 0.000 2.086 237 E HA -0.296 4.054 4.350 0.000 0.000 0.200 237 E C 2.015 178.722 176.600 0.179 0.000 1.012 237 E CA 1.962 58.447 56.400 0.142 0.000 0.812 237 E CB -0.427 29.342 29.700 0.115 0.000 0.743 237 E HN 0.760 nan 8.360 nan 0.000 0.453 238 F N 1.370 121.376 119.950 0.095 0.000 2.091 238 F HA -0.224 4.303 4.527 0.000 0.000 0.299 238 F C 1.889 177.751 175.800 0.103 0.000 1.103 238 F CA 1.470 59.525 58.000 0.091 0.000 1.228 238 F CB -0.234 38.843 39.000 0.128 0.000 0.984 238 F HN -0.077 nan 8.300 nan 0.000 0.477 239 L N -0.206 121.045 121.223 0.046 0.000 2.093 239 L HA -0.152 4.188 4.340 0.000 0.000 0.208 239 L C 2.460 179.412 176.870 0.137 0.000 1.085 239 L CA 1.382 56.242 54.840 0.033 0.000 0.755 239 L CB -0.732 41.449 42.059 0.203 0.000 0.904 239 L HN 0.174 nan 8.230 nan 0.000 0.435 240 E N 0.055 120.322 120.200 0.111 0.000 2.031 240 E HA -0.259 4.091 4.350 0.000 0.000 0.193 240 E C 2.085 178.772 176.600 0.144 0.000 0.994 240 E CA 1.249 57.723 56.400 0.123 0.000 0.800 240 E CB -0.135 29.619 29.700 0.090 0.000 0.752 240 E HN 0.230 nan 8.360 nan 0.000 0.447 241 L N 1.348 122.616 121.223 0.076 0.000 1.955 241 L HA -0.212 4.128 4.340 0.000 0.000 0.213 241 L C 2.407 179.287 176.870 0.016 0.000 1.072 241 L CA 1.682 56.555 54.840 0.054 0.000 0.755 241 L CB -0.813 41.247 42.059 0.001 0.000 0.888 241 L HN 0.231 nan 8.230 nan 0.000 0.432 242 L N -1.282 119.831 121.223 -0.184 0.000 2.089 242 L HA -0.251 4.089 4.340 0.000 0.000 0.213 242 L C 2.160 179.025 176.870 -0.008 0.000 1.079 242 L CA 2.020 56.695 54.840 -0.275 0.000 0.758 242 L CB -1.021 40.626 42.059 -0.687 0.000 0.891 242 L HN 0.263 nan 8.230 nan 0.000 0.433 243 F N -0.790 119.186 119.950 0.044 0.000 2.293 243 F HA -0.068 4.459 4.527 0.000 0.000 0.297 243 F C 2.547 178.447 175.800 0.167 0.000 1.089 243 F CA 1.629 59.711 58.000 0.137 0.000 1.377 243 F CB -0.367 38.716 39.000 0.138 0.000 1.051 243 F HN 0.344 nan 8.300 nan 0.000 0.511 244 H N -1.184 118.001 119.070 0.192 0.000 2.321 244 H HA -0.274 4.282 4.556 0.000 0.000 0.300 244 H C 2.394 177.739 175.328 0.027 0.000 1.087 244 H CA 1.665 57.774 56.048 0.102 0.000 1.319 244 H CB -0.345 29.463 29.762 0.076 0.000 1.379 244 H HN 0.234 nan 8.280 nan 0.000 0.501 245 F N 1.429 121.343 119.950 -0.059 0.000 2.063 245 F HA -0.355 4.172 4.527 0.000 0.000 0.298 245 F C 2.207 177.840 175.800 -0.278 0.000 1.105 245 F CA 2.473 60.332 58.000 -0.235 0.000 1.215 245 F CB -0.763 38.075 39.000 -0.270 0.000 0.972 245 F HN 0.291 nan 8.300 nan 0.000 0.483 246 H N -0.531 118.285 119.070 -0.423 0.000 2.389 246 H HA 0.051 4.607 4.556 0.000 0.000 0.299 246 H C 2.491 177.324 175.328 -0.824 0.000 1.081 246 H CA 1.224 56.780 56.048 -0.820 0.000 1.345 246 H CB -1.063 27.980 29.762 -1.198 0.000 1.393 246 H HN 0.417 nan 8.280 nan 0.000 0.520 247 G N -0.288 108.287 108.800 -0.376 0.000 2.545 247 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 247 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 247 G C 1.815 176.639 174.900 -0.127 0.000 1.218 247 G CA 1.700 46.738 45.100 -0.103 0.000 0.787 247 G HN 0.376 nan 8.290 nan 0.000 0.571 248 T N 1.128 115.619 114.554 -0.106 0.000 2.597 248 T HA -0.240 4.110 4.350 0.000 0.000 0.267 248 T C 2.257 176.791 174.700 -0.277 0.000 1.053 248 T CA 1.691 63.693 62.100 -0.163 0.000 1.165 248 T CB -0.417 68.306 68.868 -0.241 0.000 0.863 248 T HN 0.186 nan 8.240 nan 0.000 0.427 249 L N 1.076 122.000 121.223 -0.498 0.000 2.046 249 L HA 0.018 4.358 4.340 0.000 0.000 0.208 249 L C 2.410 179.132 176.870 -0.247 0.000 1.077 249 L CA 1.785 56.341 54.840 -0.473 0.000 0.747 249 L CB -0.591 40.975 42.059 -0.821 0.000 0.896 249 L HN -0.021 nan 8.230 nan 0.000 0.432 250 R N 0.456 120.823 120.500 -0.222 0.000 2.096 250 R HA -0.129 4.211 4.340 0.000 0.000 0.235 250 R C 2.204 178.482 176.300 -0.036 0.000 1.127 250 R CA 1.488 57.557 56.100 -0.052 0.000 0.968 250 R CB -0.290 30.018 30.300 0.013 0.000 0.861 250 R HN 0.505 nan 8.270 nan 0.000 0.440 251 K N 0.274 120.639 120.400 -0.059 0.000 2.152 251 K HA -0.085 4.235 4.320 0.000 0.000 0.206 251 K C 2.063 178.631 176.600 -0.054 0.000 1.048 251 K CA 1.040 57.305 56.287 -0.037 0.000 0.933 251 K CB -0.146 32.337 32.500 -0.029 0.000 0.721 251 K HN 0.184 nan 8.250 nan 0.000 0.447 252 L N 0.896 122.066 121.223 -0.088 0.000 2.265 252 L HA -0.146 4.194 4.340 0.000 0.000 0.215 252 L C -0.080 176.726 176.870 -0.106 0.000 1.117 252 L CA 0.606 55.389 54.840 -0.094 0.000 0.782 252 L CB -0.647 41.339 42.059 -0.123 0.000 0.914 252 L HN 0.322 nan 8.230 nan 0.000 0.441 253 Q N 0.727 120.458 119.800 -0.116 0.000 2.397 253 Q HA -0.135 4.205 4.340 0.000 0.000 0.352 253 Q C -1.083 174.791 176.000 -0.209 0.000 1.363 253 Q CA 0.347 56.076 55.803 -0.123 0.000 0.937 253 Q CB -1.267 27.428 28.738 -0.071 0.000 1.084 253 Q HN 0.370 nan 8.270 nan 0.000 0.314 254 L N 2.559 123.537 121.223 -0.409 0.000 2.295 254 L HA 0.340 4.680 4.340 0.000 0.000 0.281 254 L C 0.781 177.325 176.870 -0.543 0.000 1.018 254 L CA -0.852 53.652 54.840 -0.559 0.000 0.841 254 L CB 1.131 42.660 42.059 -0.883 0.000 1.218 254 L HN 0.458 nan 8.230 nan 0.000 0.424 255 Q N 1.621 121.267 119.800 -0.257 0.000 2.379 255 Q HA -0.151 4.189 4.340 0.000 0.000 0.320 255 Q C 1.097 176.998 176.000 -0.164 0.000 1.153 255 Q CA 0.376 56.097 55.803 -0.137 0.000 0.993 255 Q CB 1.123 29.846 28.738 -0.025 0.000 1.265 255 Q HN 0.617 nan 8.270 nan 0.000 0.423 256 E N 2.291 122.469 120.200 -0.037 0.000 2.068 256 E HA -0.256 4.094 4.350 0.000 0.000 0.207 256 E C -0.771 175.772 176.600 -0.095 0.000 1.032 256 E CA 1.870 58.276 56.400 0.011 0.000 0.839 256 E CB -0.696 29.013 29.700 0.016 0.000 0.758 256 E HN 0.565 nan 8.360 nan 0.000 0.457 257 P HA -0.196 nan 4.420 nan 0.000 0.216 257 P C 0.749 177.828 177.300 -0.370 0.000 1.153 257 P CA 1.660 64.592 63.100 -0.279 0.000 0.858 257 P CB -0.199 31.284 31.700 -0.362 0.000 0.789 258 E N -1.686 118.239 120.200 -0.458 0.000 2.267 258 E HA -0.195 4.155 4.350 0.000 0.000 0.197 258 E C 2.005 178.473 176.600 -0.220 0.000 0.998 258 E CA 0.945 57.116 56.400 -0.382 0.000 0.830 258 E CB -0.404 29.089 29.700 -0.345 0.000 0.751 258 E HN 0.337 nan 8.360 nan 0.000 0.491 259 Y N 0.089 120.277 120.300 -0.186 0.000 2.231 259 Y HA -0.126 4.424 4.550 0.000 0.000 0.294 259 Y C 2.345 178.146 175.900 -0.165 0.000 1.120 259 Y CA 0.271 58.277 58.100 -0.156 0.000 1.141 259 Y CB -0.554 37.814 38.460 -0.154 0.000 1.022 259 Y HN -0.160 nan 8.280 nan 0.000 0.523 260 V N 0.298 120.180 119.914 -0.054 0.000 2.287 260 V HA -0.339 3.781 4.120 0.000 0.000 0.248 260 V C 2.451 178.542 176.094 -0.005 0.000 1.053 260 V CA 1.781 64.013 62.300 -0.115 0.000 1.027 260 V CB -1.105 30.614 31.823 -0.173 0.000 0.646 260 V HN 0.337 nan 8.190 nan 0.000 0.447 261 L N -0.833 120.383 121.223 -0.011 0.000 1.990 261 L HA -0.246 4.094 4.340 0.000 0.000 0.213 261 L C 2.564 179.472 176.870 0.065 0.000 1.072 261 L CA 1.685 56.548 54.840 0.038 0.000 0.755 261 L CB -0.735 41.329 42.059 0.008 0.000 0.889 261 L HN 0.348 nan 8.230 nan 0.000 0.432 262 L N 0.185 121.435 121.223 0.046 0.000 2.051 262 L HA -0.247 4.093 4.340 0.000 0.000 0.214 262 L C 2.658 179.560 176.870 0.052 0.000 1.076 262 L CA 2.142 57.012 54.840 0.050 0.000 0.758 262 L CB -0.854 41.240 42.059 0.057 0.000 0.890 262 L HN 0.217 nan 8.230 nan 0.000 0.433 263 A N -0.529 122.318 122.820 0.045 0.000 1.859 263 A HA -0.232 4.089 4.320 0.000 0.000 0.217 263 A C 2.496 180.110 177.584 0.051 0.000 1.198 263 A CA 2.627 54.682 52.037 0.030 0.000 0.629 263 A CB -1.464 17.535 19.000 -0.002 0.000 0.830 263 A HN 0.618 nan 8.150 nan 0.000 0.446 264 A N -0.809 122.071 122.820 0.100 0.000 1.903 264 A HA -0.262 4.058 4.320 0.000 0.000 0.219 264 A C 2.313 179.972 177.584 0.124 0.000 1.191 264 A CA 2.264 54.372 52.037 0.119 0.000 0.638 264 A CB -0.643 18.487 19.000 0.217 0.000 0.823 264 A HN 0.577 nan 8.150 nan 0.000 0.451 265 M N -0.960 118.717 119.600 0.129 0.000 2.159 265 M HA -0.180 4.300 4.480 0.000 0.000 0.263 265 M C 2.562 178.911 176.300 0.081 0.000 1.063 265 M CA 1.388 56.765 55.300 0.129 0.000 1.110 265 M CB -0.486 32.172 32.600 0.096 0.000 1.374 265 M HN 0.542 nan 8.290 nan 0.000 0.411 266 A N 0.511 123.353 122.820 0.037 0.000 1.858 266 A HA -0.192 4.128 4.320 0.000 0.000 0.216 266 A C 2.033 179.611 177.584 -0.010 0.000 1.190 266 A CA 1.506 53.549 52.037 0.011 0.000 0.617 266 A CB -0.938 18.060 19.000 -0.004 0.000 0.827 266 A HN 0.416 nan 8.150 nan 0.000 0.443 267 L N -0.620 120.558 121.223 -0.075 0.000 1.933 267 L HA -0.089 4.251 4.340 0.000 0.000 0.220 267 L C 1.024 177.815 176.870 -0.130 0.000 1.078 267 L CA 1.694 56.408 54.840 -0.211 0.000 0.773 267 L CB -0.908 40.852 42.059 -0.499 0.000 0.890 267 L HN 0.364 nan 8.230 nan 0.000 0.434 268 F N 0.940 120.941 119.950 0.086 0.000 2.677 268 F HA 0.100 4.627 4.527 0.000 0.000 0.358 268 F C 0.569 176.412 175.800 0.071 0.000 1.266 268 F CA -0.318 57.740 58.000 0.098 0.000 1.262 268 F CB -0.586 38.471 39.000 0.095 0.000 1.684 268 F HN -0.007 nan 8.300 nan 0.000 0.671 269 S N 3.513 119.337 115.700 0.207 0.000 2.530 269 S HA 0.201 4.671 4.470 0.000 0.000 0.322 269 S C -1.364 173.311 174.600 0.125 0.000 1.085 269 S CA -1.150 57.131 58.200 0.136 0.000 1.096 269 S CB 1.543 64.793 63.200 0.083 0.000 0.988 269 S HN 0.235 nan 8.310 nan 0.000 0.466 270 P HA -0.112 nan 4.420 nan 0.000 0.219 270 P C 0.759 178.095 177.300 0.059 0.000 1.150 270 P CA 1.008 64.157 63.100 0.082 0.000 0.814 270 P CB 0.029 31.767 31.700 0.064 0.000 0.787 271 D N -0.605 119.826 120.400 0.052 0.000 2.350 271 D HA -0.119 4.522 4.640 0.000 0.000 0.216 271 D C 0.694 177.016 176.300 0.037 0.000 0.968 271 D CA 0.470 54.493 54.000 0.038 0.000 0.894 271 D CB -0.738 40.081 40.800 0.032 0.000 0.909 271 D HN 0.042 nan 8.370 nan 0.000 0.520 272 R N 2.019 122.546 120.500 0.045 0.000 2.638 272 R HA 0.120 4.461 4.340 0.000 0.000 0.268 272 R C -1.970 174.351 176.300 0.035 0.000 1.006 272 R CA -1.069 55.056 56.100 0.041 0.000 1.088 272 R CB -0.952 29.380 30.300 0.053 0.000 0.950 272 R HN 0.248 nan 8.270 nan 0.000 0.419 273 P HA 0.089 nan 4.420 nan 0.000 0.275 273 P C 0.558 177.872 177.300 0.023 0.000 1.227 273 P CA 0.214 63.328 63.100 0.023 0.000 0.781 273 P CB 0.945 32.656 31.700 0.019 0.000 0.906 274 G N 1.499 110.311 108.800 0.019 0.000 2.234 274 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 274 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 274 G C 0.128 175.037 174.900 0.016 0.000 0.997 274 G CA 0.056 45.166 45.100 0.016 0.000 0.623 274 G HN 0.700 nan 8.290 nan 0.000 0.514 275 V N 0.872 120.801 119.914 0.024 0.000 2.694 275 V HA 0.562 4.682 4.120 0.000 0.000 0.306 275 V C 1.341 177.443 176.094 0.014 0.000 1.054 275 V CA 1.517 63.832 62.300 0.025 0.000 1.161 275 V CB 0.912 32.759 31.823 0.040 0.000 0.916 275 V HN 1.034 nan 8.190 nan 0.000 0.490 276 T N 0.374 114.931 114.554 0.005 0.000 2.978 276 T HA 0.136 4.486 4.350 0.000 0.000 0.248 276 T C 0.842 175.541 174.700 -0.003 0.000 1.018 276 T CA 0.004 62.104 62.100 -0.001 0.000 1.026 276 T CB 0.131 68.994 68.868 -0.008 0.000 1.032 276 T HN 0.667 nan 8.240 nan 0.000 0.485 277 Q N 1.332 121.130 119.800 -0.004 0.000 2.640 277 Q HA 0.380 4.721 4.340 0.000 0.000 0.389 277 Q C 1.057 177.058 176.000 0.002 0.000 1.012 277 Q CA -0.247 55.551 55.803 -0.007 0.000 1.060 277 Q CB 0.521 29.248 28.738 -0.019 0.000 1.332 277 Q HN 0.464 nan 8.270 nan 0.000 0.418 278 R N 0.792 121.298 120.500 0.009 0.000 2.249 278 R HA -0.166 4.174 4.340 0.000 0.000 0.230 278 R C 0.174 176.481 176.300 0.011 0.000 1.121 278 R CA 1.175 57.285 56.100 0.018 0.000 0.997 278 R CB 0.479 30.790 30.300 0.019 0.000 0.867 278 R HN 0.253 nan 8.270 nan 0.000 0.465 279 D N 0.047 120.447 120.400 0.001 0.000 2.091 279 D HA -0.169 4.471 4.640 0.000 0.000 0.199 279 D C 1.632 177.923 176.300 -0.015 0.000 0.980 279 D CA 1.075 55.072 54.000 -0.005 0.000 0.831 279 D CB -0.203 40.592 40.800 -0.009 0.000 0.987 279 D HN 0.340 nan 8.370 nan 0.000 0.460 280 E N 0.343 120.529 120.200 -0.023 0.000 2.038 280 E HA -0.148 4.202 4.350 0.000 0.000 0.195 280 E C 2.308 178.874 176.600 -0.057 0.000 1.000 280 E CA 0.741 57.114 56.400 -0.045 0.000 0.803 280 E CB -0.117 29.553 29.700 -0.050 0.000 0.750 280 E HN 0.213 nan 8.360 nan 0.000 0.448 281 I N 1.142 121.699 120.570 -0.022 0.000 2.286 281 I HA -0.255 3.915 4.170 0.000 0.000 0.248 281 I C 2.300 178.427 176.117 0.018 0.000 1.115 281 I CA 1.492 62.799 61.300 0.012 0.000 1.392 281 I CB -0.368 37.690 38.000 0.096 0.000 1.065 281 I HN 0.219 nan 8.210 nan 0.000 0.418 282 D N 0.613 121.023 120.400 0.017 0.000 2.178 282 D HA -0.229 4.411 4.640 0.000 0.000 0.201 282 D C 2.188 178.492 176.300 0.007 0.000 0.980 282 D CA 1.492 55.505 54.000 0.022 0.000 0.842 282 D CB 0.084 40.895 40.800 0.017 0.000 0.948 282 D HN 0.341 nan 8.370 nan 0.000 0.472 283 Q N -0.767 119.021 119.800 -0.020 0.000 2.302 283 Q HA 0.103 4.443 4.340 0.000 0.000 0.202 283 Q C 2.248 178.211 176.000 -0.061 0.000 0.936 283 Q CA 0.179 55.964 55.803 -0.031 0.000 0.886 283 Q CB 0.307 29.023 28.738 -0.037 0.000 0.986 283 Q HN 0.383 nan 8.270 nan 0.000 0.487 284 L N 0.560 121.713 121.223 -0.116 0.000 2.109 284 L HA -0.181 4.159 4.340 0.000 0.000 0.207 284 L C 2.635 179.444 176.870 -0.103 0.000 1.086 284 L CA 1.082 55.782 54.840 -0.233 0.000 0.760 284 L CB -0.301 41.426 42.059 -0.554 0.000 0.910 284 L HN 0.319 nan 8.230 nan 0.000 0.437 285 Q N 0.471 120.271 119.800 -0.001 0.000 2.046 285 Q HA -0.272 4.068 4.340 0.000 0.000 0.200 285 Q C 2.050 178.094 176.000 0.073 0.000 0.975 285 Q CA 1.784 57.641 55.803 0.090 0.000 0.836 285 Q CB -0.004 28.795 28.738 0.102 0.000 0.896 285 Q HN 0.480 nan 8.270 nan 0.000 0.428 286 E N 0.306 120.531 120.200 0.042 0.000 2.085 286 E HA -0.257 4.094 4.350 0.000 0.000 0.194 286 E C 1.895 178.516 176.600 0.034 0.000 0.994 286 E CA 1.394 57.818 56.400 0.040 0.000 0.801 286 E CB 0.001 29.712 29.700 0.019 0.000 0.743 286 E HN 0.441 nan 8.360 nan 0.000 0.453 287 E N -0.391 119.816 120.200 0.012 0.000 2.017 287 E HA -0.225 4.125 4.350 0.000 0.000 0.193 287 E C 2.095 178.719 176.600 0.039 0.000 0.997 287 E CA 1.418 57.822 56.400 0.007 0.000 0.804 287 E CB 0.036 29.718 29.700 -0.030 0.000 0.757 287 E HN 0.210 nan 8.360 nan 0.000 0.448 288 M N 0.750 120.388 119.600 0.063 0.000 2.084 288 M HA -0.184 4.296 4.480 0.000 0.000 0.259 288 M C 2.566 178.944 176.300 0.130 0.000 1.072 288 M CA 1.737 57.104 55.300 0.112 0.000 1.107 288 M CB -1.662 31.040 32.600 0.170 0.000 1.299 288 M HN 0.261 nan 8.290 nan 0.000 0.413 289 A N 0.959 123.873 122.820 0.156 0.000 1.909 289 A HA -0.238 4.082 4.320 0.000 0.000 0.221 289 A C 2.352 180.008 177.584 0.120 0.000 1.223 289 A CA 2.332 54.507 52.037 0.229 0.000 0.658 289 A CB -1.308 17.827 19.000 0.225 0.000 0.831 289 A HN 0.541 nan 8.150 nan 0.000 0.462 290 L N -1.418 119.832 121.223 0.045 0.000 2.017 290 L HA -0.163 4.177 4.340 0.000 0.000 0.208 290 L C 2.800 179.670 176.870 -0.002 0.000 1.073 290 L CA 1.873 56.701 54.840 -0.019 0.000 0.745 290 L CB -1.374 40.679 42.059 -0.009 0.000 0.894 290 L HN 0.393 nan 8.230 nan 0.000 0.432 291 T N 0.593 115.171 114.554 0.039 0.000 2.737 291 T HA -0.252 4.098 4.350 0.000 0.000 0.269 291 T C 1.889 176.639 174.700 0.084 0.000 1.040 291 T CA 1.605 63.740 62.100 0.059 0.000 1.142 291 T CB -0.262 68.648 68.868 0.071 0.000 0.861 291 T HN 0.255 nan 8.240 nan 0.000 0.456 292 L N 0.340 121.620 121.223 0.095 0.000 2.095 292 L HA -0.041 4.299 4.340 0.000 0.000 0.204 292 L C 2.642 179.567 176.870 0.092 0.000 1.080 292 L CA 1.183 56.100 54.840 0.128 0.000 0.759 292 L CB -0.326 41.849 42.059 0.193 0.000 0.914 292 L HN 0.229 nan 8.230 nan 0.000 0.439 293 Q N -0.594 119.163 119.800 -0.072 0.000 2.248 293 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 293 Q C 2.142 178.093 176.000 -0.083 0.000 0.984 293 Q CA 1.800 57.457 55.803 -0.244 0.000 0.875 293 Q CB -0.101 28.355 28.738 -0.469 0.000 0.910 293 Q HN 0.543 nan 8.270 nan 0.000 0.433 294 S N -0.110 115.580 115.700 -0.017 0.000 2.357 294 S HA -0.138 4.332 4.470 0.000 0.000 0.221 294 S C 1.579 176.198 174.600 0.032 0.000 1.031 294 S CA 0.754 58.954 58.200 -0.000 0.000 0.982 294 S CB -0.401 62.806 63.200 0.013 0.000 0.853 294 S HN 0.398 nan 8.310 nan 0.000 0.458 295 Y N 2.302 122.590 120.300 -0.021 0.000 2.181 295 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 295 Y C 1.988 177.877 175.900 -0.019 0.000 1.146 295 Y CA 0.957 59.049 58.100 -0.014 0.000 1.164 295 Y CB -0.444 38.016 38.460 -0.001 0.000 0.982 295 Y HN 0.164 nan 8.280 nan 0.000 0.515 296 I N -0.162 120.535 120.570 0.212 0.000 2.208 296 I HA -0.362 3.808 4.170 0.000 0.000 0.245 296 I C 2.169 178.305 176.117 0.032 0.000 1.097 296 I CA 1.428 62.806 61.300 0.131 0.000 1.363 296 I CB -0.366 37.701 38.000 0.113 0.000 1.051 296 I HN 0.153 nan 8.210 nan 0.000 0.413 297 K N 0.723 121.117 120.400 -0.009 0.000 2.148 297 K HA -0.037 4.283 4.320 0.000 0.000 0.204 297 K C 1.464 178.019 176.600 -0.074 0.000 1.050 297 K CA 0.956 57.216 56.287 -0.045 0.000 0.942 297 K CB -0.755 31.714 32.500 -0.051 0.000 0.724 297 K HN 0.338 nan 8.250 nan 0.000 0.446 298 G N 3.424 112.156 108.800 -0.114 0.000 3.401 298 G HA2 -0.009 3.951 3.960 0.000 0.000 0.251 298 G HA3 -0.009 3.951 3.960 0.000 0.000 0.251 298 G C -0.148 174.637 174.900 -0.192 0.000 0.960 298 G CA -0.365 44.628 45.100 -0.179 0.000 1.900 298 G HN 0.352 nan 8.290 nan 0.000 0.645 299 Q N 0.045 119.782 119.800 -0.104 0.000 2.441 299 Q HA 0.321 4.661 4.340 0.000 0.000 0.234 299 Q C 0.695 176.654 176.000 -0.067 0.000 1.078 299 Q CA -0.512 55.250 55.803 -0.068 0.000 0.907 299 Q CB 1.143 29.860 28.738 -0.035 0.000 1.269 299 Q HN 0.411 nan 8.270 nan 0.000 0.502 300 Q N 1.622 121.378 119.800 -0.073 0.000 1.895 300 Q HA -0.096 4.244 4.340 0.000 0.000 0.217 300 Q C 0.197 176.173 176.000 -0.041 0.000 1.003 300 Q CA 1.264 57.032 55.803 -0.058 0.000 0.871 300 Q CB 0.006 28.714 28.738 -0.050 0.000 0.941 300 Q HN 0.502 nan 8.270 nan 0.000 0.421 301 R N 1.571 122.053 120.500 -0.030 0.000 2.390 301 R HA 0.145 4.486 4.340 0.000 0.000 0.291 301 R C 0.049 176.332 176.300 -0.027 0.000 1.070 301 R CA -0.058 56.027 56.100 -0.025 0.000 1.014 301 R CB 0.599 30.888 30.300 -0.018 0.000 1.007 301 R HN 0.202 nan 8.270 nan 0.000 0.466 302 R N 5.609 126.091 120.500 -0.030 0.000 4.306 302 R HA 0.140 4.481 4.340 0.000 0.000 0.266 302 R C -1.655 174.627 176.300 -0.030 0.000 1.624 302 R CA -1.203 54.877 56.100 -0.034 0.000 1.487 302 R CB 0.237 30.513 30.300 -0.040 0.000 1.441 302 R HN 0.414 nan 8.270 nan 0.000 0.750 303 P HA 0.018 nan 4.420 nan 0.000 0.245 303 P C -0.025 177.259 177.300 -0.027 0.000 1.203 303 P CA 0.247 63.332 63.100 -0.024 0.000 0.792 303 P CB 0.289 31.977 31.700 -0.022 0.000 0.997 304 R N -0.112 120.369 120.500 -0.031 0.000 2.719 304 R HA 0.351 4.691 4.340 0.000 0.000 0.233 304 R C -0.352 175.928 176.300 -0.034 0.000 1.257 304 R CA -0.743 55.337 56.100 -0.032 0.000 1.109 304 R CB 0.088 30.366 30.300 -0.036 0.000 1.447 304 R HN -0.191 nan 8.270 nan 0.000 0.537 305 D N 0.298 120.681 120.400 -0.027 0.000 2.352 305 D HA -0.025 4.615 4.640 0.000 0.000 0.238 305 D C 1.230 177.492 176.300 -0.064 0.000 1.286 305 D CA 0.122 54.105 54.000 -0.028 0.000 0.923 305 D CB 0.746 41.553 40.800 0.012 0.000 1.146 305 D HN 0.566 nan 8.370 nan 0.000 0.471 306 R N -0.452 119.969 120.500 -0.133 0.000 2.103 306 R HA 0.063 4.403 4.340 0.000 0.000 0.212 306 R C 0.922 177.061 176.300 -0.270 0.000 1.107 306 R CA 0.387 56.316 56.100 -0.285 0.000 1.025 306 R CB -0.249 29.738 30.300 -0.521 0.000 0.929 306 R HN 0.164 nan 8.270 nan 0.000 0.456 307 F N 1.895 121.858 119.950 0.022 0.000 2.980 307 F HA 0.241 4.768 4.527 0.000 0.000 0.299 307 F C 1.137 176.961 175.800 0.041 0.000 1.211 307 F CA -1.125 56.899 58.000 0.040 0.000 1.328 307 F CB 0.374 39.391 39.000 0.029 0.000 1.154 307 F HN -0.002 nan 8.300 nan 0.000 0.528 308 L N 0.350 121.669 121.223 0.161 0.000 1.976 308 L HA -0.234 4.106 4.340 0.000 0.000 0.209 308 L C 2.403 179.351 176.870 0.130 0.000 1.071 308 L CA 2.011 56.913 54.840 0.103 0.000 0.746 308 L CB -1.054 41.042 42.059 0.063 0.000 0.890 308 L HN 0.389 nan 8.230 nan 0.000 0.432 309 Y N 0.192 120.527 120.300 0.058 0.000 2.069 309 Y HA -0.365 4.185 4.550 0.000 0.000 0.278 309 Y C 2.412 178.344 175.900 0.054 0.000 1.175 309 Y CA 2.354 60.485 58.100 0.051 0.000 1.134 309 Y CB -0.726 37.771 38.460 0.062 0.000 0.965 309 Y HN 0.289 nan 8.280 nan 0.000 0.498 310 A N 0.295 123.257 122.820 0.237 0.000 1.948 310 A HA -0.269 4.051 4.320 0.000 0.000 0.220 310 A C 2.189 179.761 177.584 -0.020 0.000 1.177 310 A CA 2.317 54.413 52.037 0.098 0.000 0.636 310 A CB -0.603 18.463 19.000 0.109 0.000 0.815 310 A HN 0.603 nan 8.150 nan 0.000 0.449 311 K N -0.445 119.961 120.400 0.011 0.000 2.103 311 K HA 0.089 4.409 4.320 0.000 0.000 0.204 311 K C 1.820 178.368 176.600 -0.086 0.000 1.052 311 K CA 1.044 57.312 56.287 -0.031 0.000 0.945 311 K CB -0.354 32.145 32.500 -0.002 0.000 0.722 311 K HN 0.466 nan 8.250 nan 0.000 0.443 312 L N 1.222 122.375 121.223 -0.117 0.000 2.127 312 L HA -0.190 4.150 4.340 0.000 0.000 0.211 312 L C 2.301 179.065 176.870 -0.177 0.000 1.089 312 L CA 1.120 55.868 54.840 -0.154 0.000 0.757 312 L CB -0.613 41.337 42.059 -0.182 0.000 0.899 312 L HN 0.181 nan 8.230 nan 0.000 0.434 313 L N -0.675 120.401 121.223 -0.245 0.000 2.072 313 L HA -0.066 4.275 4.340 0.000 0.000 0.205 313 L C 2.751 179.555 176.870 -0.109 0.000 1.079 313 L CA 1.190 55.906 54.840 -0.207 0.000 0.752 313 L CB -1.288 40.631 42.059 -0.233 0.000 0.906 313 L HN 0.268 nan 8.230 nan 0.000 0.436 314 G N 0.549 109.293 108.800 -0.094 0.000 2.442 314 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 314 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 314 G C 1.660 176.535 174.900 -0.041 0.000 1.141 314 G CA 0.689 45.752 45.100 -0.063 0.000 0.763 314 G HN 0.221 nan 8.290 nan 0.000 0.554 315 L N -0.273 120.929 121.223 -0.035 0.000 2.109 315 L HA 0.103 4.443 4.340 0.000 0.000 0.207 315 L C 2.862 179.774 176.870 0.070 0.000 1.086 315 L CA 0.306 55.179 54.840 0.054 0.000 0.760 315 L CB -0.303 41.760 42.059 0.007 0.000 0.910 315 L HN 0.175 nan 8.230 nan 0.000 0.437 316 L N -0.410 120.811 121.223 -0.004 0.000 2.131 316 L HA -0.209 4.131 4.340 0.000 0.000 0.210 316 L C 2.772 179.627 176.870 -0.026 0.000 1.092 316 L CA 1.077 55.909 54.840 -0.013 0.000 0.759 316 L CB -0.539 41.496 42.059 -0.040 0.000 0.903 316 L HN 0.269 nan 8.230 nan 0.000 0.435 317 A N -0.603 122.198 122.820 -0.031 0.000 1.897 317 A HA -0.142 4.178 4.320 0.000 0.000 0.215 317 A C 2.148 179.704 177.584 -0.045 0.000 1.181 317 A CA 1.029 53.045 52.037 -0.035 0.000 0.620 317 A CB -0.233 18.746 19.000 -0.035 0.000 0.821 317 A HN 0.280 nan 8.150 nan 0.000 0.443 318 E N 0.245 120.422 120.200 -0.038 0.000 2.110 318 E HA -0.121 4.229 4.350 0.000 0.000 0.193 318 E C 1.963 178.449 176.600 -0.191 0.000 0.988 318 E CA 0.723 57.080 56.400 -0.071 0.000 0.804 318 E CB -0.451 29.258 29.700 0.015 0.000 0.745 318 E HN 0.651 nan 8.360 nan 0.000 0.458 319 L N 0.643 121.742 121.223 -0.207 0.000 2.191 319 L HA -0.159 4.181 4.340 0.000 0.000 0.212 319 L C 2.546 179.315 176.870 -0.169 0.000 1.103 319 L CA 0.874 55.527 54.840 -0.313 0.000 0.769 319 L CB -0.168 41.775 42.059 -0.193 0.000 0.908 319 L HN 0.074 nan 8.230 nan 0.000 0.438 320 R N -1.061 119.382 120.500 -0.096 0.000 2.062 320 R HA -0.093 4.247 4.340 0.000 0.000 0.229 320 R C 2.447 178.722 176.300 -0.041 0.000 1.128 320 R CA 1.359 57.431 56.100 -0.048 0.000 0.960 320 R CB -0.634 29.648 30.300 -0.030 0.000 0.855 320 R HN 0.193 nan 8.270 nan 0.000 0.432 321 S N 1.264 116.930 115.700 -0.057 0.000 2.365 321 S HA -0.138 4.332 4.470 0.000 0.000 0.225 321 S C 2.041 176.627 174.600 -0.022 0.000 1.039 321 S CA 1.236 59.413 58.200 -0.038 0.000 1.033 321 S CB -0.228 62.941 63.200 -0.053 0.000 0.887 321 S HN 0.204 nan 8.310 nan 0.000 0.447 322 I N 1.588 122.101 120.570 -0.094 0.000 2.163 322 I HA -0.238 3.933 4.170 0.000 0.000 0.243 322 I C 2.516 178.680 176.117 0.078 0.000 1.085 322 I CA 1.084 62.341 61.300 -0.072 0.000 1.347 322 I CB -0.509 37.259 38.000 -0.387 0.000 1.044 322 I HN 0.330 nan 8.210 nan 0.000 0.408 323 N N 0.843 119.564 118.700 0.035 0.000 2.036 323 N HA -0.281 4.459 4.740 0.000 0.000 0.195 323 N C 1.822 177.419 175.510 0.146 0.000 1.037 323 N CA 1.950 55.064 53.050 0.107 0.000 0.855 323 N CB -0.170 38.349 38.487 0.053 0.000 1.033 323 N HN 0.411 nan 8.380 nan 0.000 0.423 324 E N 0.040 120.294 120.200 0.090 0.000 2.077 324 E HA -0.096 4.255 4.350 0.000 0.000 0.193 324 E C 1.811 178.473 176.600 0.103 0.000 0.989 324 E CA 1.203 57.652 56.400 0.081 0.000 0.800 324 E CB -0.119 29.607 29.700 0.042 0.000 0.746 324 E HN 0.391 nan 8.360 nan 0.000 0.452 325 A N 0.060 122.958 122.820 0.130 0.000 1.930 325 A HA -0.178 4.142 4.320 0.000 0.000 0.217 325 A C 2.035 179.658 177.584 0.065 0.000 1.175 325 A CA 1.369 53.488 52.037 0.137 0.000 0.627 325 A CB -0.830 18.321 19.000 0.251 0.000 0.815 325 A HN 0.583 nan 8.150 nan 0.000 0.443 326 Y N 0.934 121.244 120.300 0.017 0.000 2.163 326 Y HA -0.027 4.523 4.550 0.000 0.000 0.288 326 Y C 2.405 178.285 175.900 -0.033 0.000 1.136 326 Y CA 1.323 59.348 58.100 -0.125 0.000 1.147 326 Y CB -0.932 37.611 38.460 0.139 0.000 0.987 326 Y HN 0.207 nan 8.280 nan 0.000 0.509 327 G N -0.839 107.926 108.800 -0.059 0.000 2.469 327 G HA2 -0.394 3.566 3.960 0.000 0.000 0.219 327 G HA3 -0.394 3.566 3.960 0.000 0.000 0.219 327 G C 1.654 176.474 174.900 -0.134 0.000 1.150 327 G CA 1.192 46.202 45.100 -0.151 0.000 0.763 327 G HN 0.618 nan 8.290 nan 0.000 0.561 328 Y N 0.743 120.952 120.300 -0.152 0.000 2.293 328 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 328 Y C 2.969 178.783 175.900 -0.142 0.000 1.137 328 Y CA 1.731 59.757 58.100 -0.122 0.000 1.202 328 Y CB 0.059 38.458 38.460 -0.101 0.000 0.990 328 Y HN 0.127 nan 8.280 nan 0.000 0.537 329 Q N 0.936 120.661 119.800 -0.125 0.000 2.020 329 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 329 Q C 2.205 178.105 176.000 -0.167 0.000 0.982 329 Q CA 2.006 57.734 55.803 -0.125 0.000 0.838 329 Q CB -0.821 27.842 28.738 -0.124 0.000 0.899 329 Q HN 0.815 nan 8.270 nan 0.000 0.423 330 I N -1.597 118.812 120.570 -0.268 0.000 3.493 330 I HA -0.105 4.065 4.170 0.000 0.000 0.311 330 I C 0.975 176.963 176.117 -0.215 0.000 1.210 330 I CA 0.686 61.839 61.300 -0.244 0.000 1.210 330 I CB -0.198 37.613 38.000 -0.314 0.000 0.993 330 I HN 0.100 nan 8.210 nan 0.000 0.539 331 Q N -0.259 119.402 119.800 -0.232 0.000 2.445 331 Q HA 0.008 4.348 4.340 0.000 0.000 0.257 331 Q C 1.794 177.658 176.000 -0.226 0.000 0.806 331 Q CA -0.002 55.672 55.803 -0.214 0.000 0.987 331 Q CB -0.155 28.451 28.738 -0.219 0.000 1.248 331 Q HN 0.650 nan 8.270 nan 0.000 0.542 332 H N 1.122 119.941 119.070 -0.417 0.000 2.559 332 H HA 0.129 4.685 4.556 0.000 0.000 0.273 332 H C -0.119 175.072 175.328 -0.228 0.000 1.000 332 H CA 0.550 56.372 56.048 -0.377 0.000 1.195 332 H CB 0.239 29.670 29.762 -0.552 0.000 1.368 332 H HN 0.108 nan 8.280 nan 0.000 0.592 333 I N 3.419 123.831 120.570 -0.264 0.000 2.330 333 I HA 0.048 4.218 4.170 0.000 0.000 0.286 333 I C -0.056 175.935 176.117 -0.210 0.000 1.025 333 I CA -0.752 60.386 61.300 -0.270 0.000 1.197 333 I CB 1.421 39.271 38.000 -0.250 0.000 1.358 333 I HN 0.013 nan 8.210 nan 0.000 0.467 334 Q N 4.517 124.196 119.800 -0.202 0.000 2.549 334 Q HA -0.104 4.236 4.340 0.000 0.000 0.347 334 Q C 1.453 177.388 176.000 -0.109 0.000 1.081 334 Q CA 1.314 57.032 55.803 -0.142 0.000 1.093 334 Q CB 0.228 28.893 28.738 -0.122 0.000 1.067 334 Q HN 1.040 nan 8.270 nan 0.000 0.398 335 G N 2.674 111.418 108.800 -0.092 0.000 2.391 335 G HA2 -0.410 3.550 3.960 0.000 0.000 0.261 335 G HA3 -0.410 3.550 3.960 0.000 0.000 0.261 335 G C 0.853 175.712 174.900 -0.067 0.000 0.985 335 G CA 0.907 45.964 45.100 -0.071 0.000 0.638 335 G HN 0.586 nan 8.290 nan 0.000 0.562 336 L N 1.617 122.793 121.223 -0.079 0.000 1.997 336 L HA -0.055 4.285 4.340 0.000 0.000 0.216 336 L C 2.805 179.638 176.870 -0.062 0.000 1.074 336 L CA 3.293 58.097 54.840 -0.060 0.000 0.763 336 L CB -1.261 40.749 42.059 -0.081 0.000 0.890 336 L HN 0.501 nan 8.230 nan 0.000 0.434 337 S N -0.719 114.929 115.700 -0.087 0.000 2.378 337 S HA -0.335 4.136 4.470 0.000 0.000 0.229 337 S C 2.181 176.739 174.600 -0.070 0.000 1.052 337 S CA 2.060 60.207 58.200 -0.089 0.000 1.084 337 S CB -0.816 62.323 63.200 -0.101 0.000 0.950 337 S HN 0.758 nan 8.310 nan 0.000 0.440 338 A N 1.250 124.033 122.820 -0.063 0.000 1.948 338 A HA -0.148 4.172 4.320 0.000 0.000 0.220 338 A C 2.320 179.876 177.584 -0.047 0.000 1.177 338 A CA 1.998 54.005 52.037 -0.050 0.000 0.636 338 A CB -0.755 18.218 19.000 -0.045 0.000 0.815 338 A HN 0.674 nan 8.150 nan 0.000 0.449 339 M N -0.904 118.668 119.600 -0.048 0.000 2.202 339 M HA -0.092 4.388 4.480 0.000 0.000 0.262 339 M C 0.775 177.035 176.300 -0.066 0.000 1.063 339 M CA 1.322 56.593 55.300 -0.048 0.000 1.097 339 M CB -0.264 32.312 32.600 -0.041 0.000 1.382 339 M HN 0.652 nan 8.290 nan 0.000 0.413 340 M N -0.434 119.117 119.600 -0.082 0.000 2.182 340 M HA 0.335 4.815 4.480 0.000 0.000 0.285 340 M C -2.331 173.927 176.300 -0.070 0.000 0.956 340 M CA -1.722 53.520 55.300 -0.096 0.000 0.878 340 M CB 0.724 33.233 32.600 -0.151 0.000 1.373 340 M HN -0.253 nan 8.290 nan 0.000 0.393 341 P HA -0.175 nan 4.420 nan 0.000 0.222 341 P C 1.362 178.639 177.300 -0.038 0.000 1.147 341 P CA 0.906 63.981 63.100 -0.042 0.000 0.790 341 P CB 0.305 31.986 31.700 -0.032 0.000 0.780 342 L N -0.193 121.003 121.223 -0.044 0.000 1.988 342 L HA -0.105 4.235 4.340 0.000 0.000 0.207 342 L C 2.473 179.321 176.870 -0.037 0.000 1.071 342 L CA 1.792 56.608 54.840 -0.041 0.000 0.744 342 L CB -1.586 40.442 42.059 -0.052 0.000 0.893 342 L HN -0.187 nan 8.230 nan 0.000 0.433 343 L N -0.244 120.953 121.223 -0.043 0.000 2.013 343 L HA -0.294 4.046 4.340 0.000 0.000 0.212 343 L C 2.673 179.536 176.870 -0.012 0.000 1.073 343 L CA 2.127 56.960 54.840 -0.012 0.000 0.753 343 L CB -1.329 40.738 42.059 0.012 0.000 0.890 343 L HN 0.584 nan 8.230 nan 0.000 0.432 344 Q N -0.211 119.568 119.800 -0.034 0.000 2.197 344 Q HA -0.269 4.071 4.340 0.000 0.000 0.211 344 Q C 2.022 178.005 176.000 -0.027 0.000 0.993 344 Q CA 2.196 57.974 55.803 -0.041 0.000 0.883 344 Q CB 0.091 28.802 28.738 -0.045 0.000 0.916 344 Q HN 0.547 nan 8.270 nan 0.000 0.418 345 E N -0.546 119.643 120.200 -0.020 0.000 2.112 345 E HA -0.121 4.229 4.350 0.000 0.000 0.190 345 E C 1.899 178.497 176.600 -0.003 0.000 0.979 345 E CA 0.461 56.854 56.400 -0.012 0.000 0.814 345 E CB 0.141 29.835 29.700 -0.011 0.000 0.762 345 E HN 0.364 nan 8.360 nan 0.000 0.460 346 I N 0.718 121.289 120.570 0.001 0.000 2.361 346 I HA -0.220 3.950 4.170 0.000 0.000 0.251 346 I C 1.959 178.090 176.117 0.024 0.000 1.133 346 I CA 0.999 62.306 61.300 0.013 0.000 1.413 346 I CB -0.892 37.117 38.000 0.015 0.000 1.073 346 I HN 0.220 nan 8.210 nan 0.000 0.424 347 C N 0.667 119.978 119.300 0.017 0.000 2.791 347 C HA 0.149 4.609 4.460 0.000 0.000 0.270 347 C C 1.904 176.893 174.990 -0.001 0.000 1.257 347 C CA -0.261 58.765 59.018 0.013 0.000 1.699 347 C CB -1.215 26.515 27.740 -0.016 0.000 1.904 347 C HN 0.541 nan 8.230 nan 0.000 0.603 348 S N 0.000 115.698 115.700 -0.004 0.000 2.498 348 S HA 0.000 4.470 4.470 0.000 0.000 0.327 348 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 348 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 348 S HN 0.000 nan 8.310 nan 0.000 0.517