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_D 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 0.000 177.274 177.300 -0.043 0.000 1.155 103 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 103 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 104 V N -0.756 119.132 119.914 -0.044 0.000 2.547 104 V HA 0.591 4.711 4.120 0.001 0.000 0.299 104 V C 0.452 176.522 176.094 -0.040 0.000 1.040 104 V CA -0.689 61.589 62.300 -0.036 0.000 0.913 104 V CB 1.670 33.475 31.823 -0.029 0.000 0.992 104 V HN 0.555 nan 8.190 nan 0.000 0.449 105 Q N 2.199 121.980 119.800 -0.031 0.000 2.841 105 Q HA 0.507 4.848 4.340 0.001 0.000 0.198 105 Q C -0.945 175.043 176.000 -0.020 0.000 1.135 105 Q CA -0.070 55.716 55.803 -0.029 0.000 1.167 105 Q CB 0.457 29.183 28.738 -0.019 0.000 1.288 105 Q HN 0.725 nan 8.270 nan 0.000 0.670 106 L N 1.107 122.322 121.223 -0.012 0.000 2.595 106 L HA 0.168 4.508 4.340 0.001 0.000 0.259 106 L C -0.233 176.644 176.870 0.011 0.000 1.033 106 L CA -0.577 54.267 54.840 0.007 0.000 0.901 106 L CB 1.567 43.631 42.059 0.009 0.000 1.151 106 L HN 0.688 nan 8.230 nan 0.000 0.453 107 S N 0.384 116.092 115.700 0.013 0.000 2.614 107 S HA -0.035 4.436 4.470 0.001 0.000 0.251 107 S C 1.072 175.684 174.600 0.020 0.000 1.388 107 S CA -0.136 58.072 58.200 0.013 0.000 0.973 107 S CB 0.805 64.012 63.200 0.012 0.000 0.926 107 S HN 0.571 nan 8.310 nan 0.000 0.580 108 K N 0.484 120.895 120.400 0.018 0.000 2.515 108 K HA 0.006 4.327 4.320 0.001 0.000 0.196 108 K C 1.747 178.364 176.600 0.029 0.000 1.038 108 K CA 1.329 57.630 56.287 0.023 0.000 0.967 108 K CB -0.320 32.191 32.500 0.019 0.000 0.780 108 K HN 0.714 nan 8.250 nan 0.000 0.483 109 E N -0.286 119.932 120.200 0.029 0.000 2.060 109 E HA -0.100 4.251 4.350 0.001 0.000 0.189 109 E C 1.780 178.408 176.600 0.046 0.000 0.974 109 E CA 0.798 57.218 56.400 0.033 0.000 0.808 109 E CB 0.053 29.769 29.700 0.026 0.000 0.768 109 E HN 0.427 nan 8.360 nan 0.000 0.453 110 Q N 0.516 120.346 119.800 0.049 0.000 2.297 110 Q HA -0.110 4.231 4.340 0.001 0.000 0.204 110 Q C 1.809 177.857 176.000 0.080 0.000 0.962 110 Q CA 0.666 56.510 55.803 0.068 0.000 0.879 110 Q CB 0.127 28.904 28.738 0.065 0.000 0.947 110 Q HN 0.167 nan 8.270 nan 0.000 0.462 111 E N 1.145 121.383 120.200 0.065 0.000 2.046 111 E HA -0.175 4.176 4.350 0.001 0.000 0.190 111 E C 1.795 178.438 176.600 0.072 0.000 0.982 111 E CA 0.973 57.414 56.400 0.068 0.000 0.800 111 E CB 0.001 29.730 29.700 0.048 0.000 0.756 111 E HN 0.259 nan 8.360 nan 0.000 0.449 112 E N 1.048 121.285 120.200 0.061 0.000 2.204 112 E HA -0.132 4.218 4.350 0.001 0.000 0.194 112 E C 1.895 178.539 176.600 0.074 0.000 0.989 112 E CA 0.270 56.706 56.400 0.061 0.000 0.824 112 E CB -0.210 29.520 29.700 0.049 0.000 0.756 112 E HN 0.096 nan 8.360 nan 0.000 0.477 113 L N 0.543 121.814 121.223 0.081 0.000 1.948 113 L HA -0.064 4.276 4.340 0.001 0.000 0.212 113 L C 2.159 179.095 176.870 0.109 0.000 1.074 113 L CA 1.856 56.754 54.840 0.097 0.000 0.753 113 L CB -0.907 41.212 42.059 0.100 0.000 0.888 113 L HN 0.253 nan 8.230 nan 0.000 0.432 114 I N -0.610 120.029 120.570 0.115 0.000 2.399 114 I HA -0.316 3.855 4.170 0.001 0.000 0.254 114 I C 2.603 178.793 176.117 0.122 0.000 1.146 114 I CA 1.231 62.604 61.300 0.121 0.000 1.412 114 I CB -0.424 37.666 38.000 0.150 0.000 1.076 114 I HN 0.339 nan 8.210 nan 0.000 0.432 115 R N 1.024 121.589 120.500 0.110 0.000 2.062 115 R HA -0.105 4.235 4.340 0.001 0.000 0.231 115 R C 2.266 178.630 176.300 0.106 0.000 1.136 115 R CA 2.149 58.310 56.100 0.101 0.000 0.948 115 R CB -0.913 29.435 30.300 0.081 0.000 0.845 115 R HN 0.203 nan 8.270 nan 0.000 0.430 116 T N 1.406 116.019 114.554 0.098 0.000 2.708 116 T HA -0.082 4.268 4.350 0.001 0.000 0.266 116 T C 1.774 176.547 174.700 0.122 0.000 1.037 116 T CA 1.485 63.640 62.100 0.092 0.000 1.146 116 T CB -0.240 68.672 68.868 0.073 0.000 0.865 116 T HN 0.098 nan 8.240 nan 0.000 0.435 117 L N 0.111 121.424 121.223 0.150 0.000 1.970 117 L HA -0.095 4.246 4.340 0.001 0.000 0.212 117 L C 2.476 179.548 176.870 0.336 0.000 1.071 117 L CA 1.211 56.196 54.840 0.241 0.000 0.751 117 L CB -0.612 41.575 42.059 0.213 0.000 0.889 117 L HN 0.217 nan 8.230 nan 0.000 0.432 118 L N -0.042 121.328 121.223 0.244 0.000 2.191 118 L HA -0.108 4.233 4.340 0.001 0.000 0.212 118 L C 2.450 179.467 176.870 0.245 0.000 1.103 118 L CA 1.662 56.670 54.840 0.279 0.000 0.769 118 L CB -1.167 41.010 42.059 0.197 0.000 0.908 118 L HN 0.218 nan 8.230 nan 0.000 0.438 119 G N -1.127 107.789 108.800 0.192 0.000 2.484 119 G HA2 -0.245 3.715 3.960 0.001 0.000 0.215 119 G HA3 -0.245 3.715 3.960 0.001 0.000 0.215 119 G C 1.645 176.653 174.900 0.180 0.000 1.219 119 G CA 0.723 45.911 45.100 0.145 0.000 0.791 119 G HN 0.476 nan 8.290 nan 0.000 0.550 120 A N -0.239 122.723 122.820 0.237 0.000 2.066 120 A HA -0.024 4.297 4.320 0.001 0.000 0.218 120 A C 2.074 180.024 177.584 0.610 0.000 1.157 120 A CA 1.765 53.998 52.037 0.328 0.000 0.670 120 A CB -0.681 18.372 19.000 0.088 0.000 0.804 120 A HN 0.655 nan 8.150 nan 0.000 0.453 121 H N -0.232 119.145 119.070 0.512 0.000 2.363 121 H HA -0.068 4.488 4.556 0.001 0.000 0.301 121 H C 1.638 177.034 175.328 0.115 0.000 1.074 121 H CA 1.817 58.000 56.048 0.225 0.000 1.354 121 H CB -0.104 29.660 29.762 0.005 0.000 1.397 121 H HN 0.385 nan 8.280 nan 0.000 0.516 122 T N 1.130 115.516 114.554 -0.281 0.000 2.951 122 T HA -0.014 4.336 4.350 0.001 0.000 0.268 122 T C 2.145 176.748 174.700 -0.163 0.000 1.073 122 T CA 0.592 62.494 62.100 -0.331 0.000 1.134 122 T CB -0.011 68.793 68.868 -0.105 0.000 0.884 122 T HN 0.350 nan 8.240 nan 0.000 0.479 123 R N 0.055 120.522 120.500 -0.054 0.000 2.073 123 R HA -0.086 4.254 4.340 0.001 0.000 0.234 123 R C 2.104 178.241 176.300 -0.272 0.000 1.134 123 R CA 1.634 57.653 56.100 -0.135 0.000 0.952 123 R CB -0.180 30.061 30.300 -0.098 0.000 0.850 123 R HN 0.550 nan 8.270 nan 0.000 0.433 124 H N -1.519 117.548 119.070 -0.006 0.000 2.367 124 H HA 0.219 4.775 4.556 0.001 0.000 0.304 124 H C 0.728 175.996 175.328 -0.099 0.000 1.023 124 H CA 0.374 56.410 56.048 -0.019 0.000 1.342 124 H CB 0.215 30.001 29.762 0.040 0.000 1.486 124 H HN -0.053 nan 8.280 nan 0.000 0.596 125 M N -0.734 118.862 119.600 -0.006 0.000 2.527 125 M HA 0.373 4.854 4.480 0.001 0.000 0.283 125 M C 1.413 177.630 176.300 -0.138 0.000 1.188 125 M CA 0.331 55.566 55.300 -0.107 0.000 0.941 125 M CB 1.131 33.661 32.600 -0.117 0.000 1.498 125 M HN 0.557 nan 8.290 nan 0.000 0.510 126 G N -0.204 108.658 108.800 0.103 0.000 2.435 126 G HA2 -0.321 3.639 3.960 0.001 0.000 0.245 126 G HA3 -0.321 3.639 3.960 0.001 0.000 0.245 126 G C 0.826 175.820 174.900 0.157 0.000 1.073 126 G CA 1.082 46.291 45.100 0.181 0.000 0.638 126 G HN 0.884 nan 8.290 nan 0.000 0.521 127 T N -1.374 113.200 114.554 0.034 0.000 3.054 127 T HA 0.452 4.803 4.350 0.001 0.000 0.255 127 T C 2.099 176.811 174.700 0.021 0.000 1.035 127 T CA 1.027 63.143 62.100 0.026 0.000 0.941 127 T CB -0.099 68.753 68.868 -0.026 0.000 1.026 127 T HN 0.778 nan 8.240 nan 0.000 0.533 128 M N -1.517 118.054 119.600 -0.048 0.000 2.495 128 M HA 0.496 4.976 4.480 0.001 0.000 0.237 128 M C 0.914 176.912 176.300 -0.505 0.000 1.131 128 M CA 0.343 55.569 55.300 -0.122 0.000 1.032 128 M CB -0.749 31.718 32.600 -0.223 0.000 1.513 128 M HN 0.018 nan 8.290 nan 0.000 0.488 129 F N 1.675 121.350 119.950 -0.459 0.000 2.259 129 F HA 0.022 4.549 4.527 0.001 0.000 0.298 129 F C 1.992 177.418 175.800 -0.623 0.000 1.088 129 F CA 1.087 58.567 58.000 -0.867 0.000 1.358 129 F CB -0.380 38.418 39.000 -0.338 0.000 1.040 129 F HN 0.173 nan 8.300 nan 0.000 0.505 130 E N -0.043 120.104 120.200 -0.089 0.000 2.274 130 E HA -0.111 4.239 4.350 0.001 0.000 0.194 130 E C 1.556 178.161 176.600 0.008 0.000 0.996 130 E CA 0.609 57.011 56.400 0.003 0.000 0.840 130 E CB -0.465 29.256 29.700 0.034 0.000 0.772 130 E HN 0.463 nan 8.360 nan 0.000 0.491 131 Q N -0.481 119.293 119.800 -0.043 0.000 2.415 131 Q HA 0.048 4.388 4.340 0.001 0.000 0.206 131 Q C 0.603 176.705 176.000 0.170 0.000 0.946 131 Q CA 0.002 55.820 55.803 0.026 0.000 0.951 131 Q CB 0.105 28.875 28.738 0.053 0.000 1.026 131 Q HN 0.249 nan 8.270 nan 0.000 0.510 132 F N 0.271 120.353 119.950 0.221 0.000 2.206 132 F HA -0.156 4.371 4.527 0.001 0.000 0.298 132 F C 2.423 178.430 175.800 0.346 0.000 1.090 132 F CA 0.617 58.831 58.000 0.358 0.000 1.323 132 F CB -1.148 38.087 39.000 0.392 0.000 1.028 132 F HN -0.000 nan 8.300 nan 0.000 0.492 133 V N -0.423 119.709 119.914 0.362 0.000 2.363 133 V HA -0.326 3.795 4.120 0.001 0.000 0.254 133 V C 1.564 177.733 176.094 0.124 0.000 1.074 133 V CA 1.929 64.356 62.300 0.213 0.000 1.069 133 V CB -1.473 30.467 31.823 0.196 0.000 0.659 133 V HN 0.359 nan 8.190 nan 0.000 0.455 134 Q N -0.091 119.677 119.800 -0.053 0.000 2.518 134 Q HA 0.194 4.535 4.340 0.001 0.000 0.217 134 Q C 0.012 175.547 176.000 -0.776 0.000 0.974 134 Q CA 0.666 56.228 55.803 -0.401 0.000 0.971 134 Q CB -0.292 28.105 28.738 -0.567 0.000 0.988 134 Q HN 0.824 nan 8.270 nan 0.000 0.536 135 F N -0.304 119.707 119.950 0.102 0.000 2.688 135 F HA 0.340 4.868 4.527 0.001 0.000 0.376 135 F C -0.273 175.648 175.800 0.202 0.000 1.428 135 F CA -0.901 57.176 58.000 0.129 0.000 1.156 135 F CB 0.381 39.450 39.000 0.116 0.000 1.141 135 F HN -0.139 nan 8.300 nan 0.000 0.521 136 R N -0.027 120.580 120.500 0.178 0.000 3.264 136 R HA -0.154 4.186 4.340 0.001 0.000 0.251 136 R C -2.792 173.514 176.300 0.011 0.000 0.971 136 R CA 0.013 56.187 56.100 0.123 0.000 0.658 136 R CB -1.659 28.724 30.300 0.140 0.000 1.095 136 R HN 0.157 nan 8.270 nan 0.000 0.443 137 P HA 0.122 nan 4.420 nan 0.000 0.276 137 P C -2.265 174.951 177.300 -0.141 0.000 1.253 137 P CA -1.385 61.323 63.100 -0.653 0.000 0.766 137 P CB 0.730 31.976 31.700 -0.757 0.000 0.845 138 P HA -0.111 nan 4.420 nan 0.000 0.260 138 P C 1.209 178.672 177.300 0.271 0.000 1.172 138 P CA 0.546 63.748 63.100 0.170 0.000 0.760 138 P CB 0.200 32.062 31.700 0.270 0.000 0.773 139 A N 4.997 128.002 122.820 0.309 0.000 1.954 139 A HA -0.291 4.030 4.320 0.001 0.000 0.222 139 A C 1.907 179.718 177.584 0.378 0.000 1.199 139 A CA 2.292 54.575 52.037 0.410 0.000 0.657 139 A CB -1.671 17.451 19.000 0.203 0.000 0.823 139 A HN 0.799 nan 8.150 nan 0.000 0.463 140 H N -0.218 118.913 119.070 0.101 0.000 2.541 140 H HA -0.011 4.545 4.556 0.001 0.000 0.289 140 H C 1.495 176.827 175.328 0.007 0.000 1.054 140 H CA 1.475 57.559 56.048 0.060 0.000 1.250 140 H CB -0.838 28.950 29.762 0.043 0.000 1.369 140 H HN 0.508 nan 8.280 nan 0.000 0.578 141 L N -0.987 119.999 121.223 -0.395 0.000 2.395 141 L HA -0.004 4.336 4.340 0.001 0.000 0.218 141 L C 1.857 178.487 176.870 -0.400 0.000 1.130 141 L CA 0.336 54.832 54.840 -0.573 0.000 0.826 141 L CB -0.345 41.273 42.059 -0.735 0.000 0.941 141 L HN 0.073 nan 8.230 nan 0.000 0.451 142 F N 0.056 119.944 119.950 -0.105 0.000 2.147 142 F HA 0.015 4.543 4.527 0.001 0.000 0.291 142 F C 1.139 176.865 175.800 -0.123 0.000 1.093 142 F CA 0.394 58.356 58.000 -0.063 0.000 1.263 142 F CB 0.047 39.019 39.000 -0.047 0.000 1.036 142 F HN -0.145 nan 8.300 nan 0.000 0.481 143 I N 1.640 122.250 120.570 0.067 0.000 2.268 143 I HA 0.013 4.184 4.170 0.001 0.000 0.290 143 I C 0.361 176.391 176.117 -0.145 0.000 1.125 143 I CA -0.432 60.810 61.300 -0.097 0.000 1.236 143 I CB -0.369 37.654 38.000 0.039 0.000 1.469 143 I HN 0.185 nan 8.210 nan 0.000 0.512 144 H N 4.550 123.514 119.070 -0.178 0.000 3.775 144 H HA 0.187 4.744 4.556 0.001 0.000 0.200 144 H C -0.154 174.960 175.328 -0.356 0.000 1.655 144 H CA 0.201 56.105 56.048 -0.240 0.000 1.359 144 H CB -0.241 29.378 29.762 -0.238 0.000 1.643 144 H HN 0.576 nan 8.280 nan 0.000 0.706 145 H N 0.496 119.602 119.070 0.059 0.000 2.348 145 H HA 0.119 4.675 4.556 0.001 0.000 0.233 145 H C 0.062 175.420 175.328 0.051 0.000 0.889 145 H CA 0.150 56.228 56.048 0.050 0.000 1.034 145 H CB 1.025 30.793 29.762 0.009 0.000 1.393 145 H HN 0.432 nan 8.280 nan 0.000 0.422 146 Q N 2.400 122.305 119.800 0.176 0.000 2.337 146 Q HA 0.312 4.653 4.340 0.001 0.000 0.266 146 Q C -2.016 174.061 176.000 0.129 0.000 1.023 146 Q CA -1.883 53.995 55.803 0.125 0.000 0.829 146 Q CB 2.389 31.188 28.738 0.102 0.000 1.306 146 Q HN 0.163 nan 8.270 nan 0.000 0.449 147 P HA 0.015 nan 4.420 nan 0.000 0.335 147 P C -0.873 176.559 177.300 0.219 0.000 1.379 147 P CA -0.409 62.794 63.100 0.173 0.000 0.794 147 P CB 0.463 32.236 31.700 0.122 0.000 1.849 148 L N 0.395 121.722 121.223 0.175 0.000 2.282 148 L HA 0.487 4.827 4.340 0.001 0.000 0.288 148 L C -2.527 174.332 176.870 -0.018 0.000 1.033 148 L CA -2.461 52.358 54.840 -0.036 0.000 0.807 148 L CB 0.253 42.215 42.059 -0.161 0.000 1.209 148 L HN 0.090 nan 8.230 nan 0.000 0.423 149 P HA 0.136 nan 4.420 nan 0.000 0.265 149 P C 0.661 177.950 177.300 -0.018 0.000 1.193 149 P CA 0.008 63.100 63.100 -0.014 0.000 0.765 149 P CB 0.441 32.131 31.700 -0.018 0.000 0.823 150 T N 2.185 116.737 114.554 -0.003 0.000 2.649 150 T HA -0.150 4.200 4.350 0.001 0.000 0.268 150 T C 1.359 176.053 174.700 -0.010 0.000 1.036 150 T CA 1.273 63.372 62.100 -0.002 0.000 1.157 150 T CB -0.337 68.533 68.868 0.003 0.000 0.861 150 T HN 0.292 nan 8.240 nan 0.000 0.445 151 L N 0.460 121.676 121.223 -0.012 0.000 2.591 151 L HA 0.406 4.747 4.340 0.001 0.000 0.228 151 L C 1.277 178.134 176.870 -0.021 0.000 1.133 151 L CA -0.067 54.764 54.840 -0.014 0.000 0.880 151 L CB -1.942 40.112 42.059 -0.009 0.000 1.033 151 L HN 0.178 nan 8.230 nan 0.000 0.450 152 A N 2.052 124.853 122.820 -0.033 0.000 2.425 152 A HA 0.421 4.742 4.320 0.001 0.000 0.249 152 A C -1.773 175.788 177.584 -0.039 0.000 1.084 152 A CA -0.819 51.192 52.037 -0.043 0.000 0.781 152 A CB -0.513 18.442 19.000 -0.074 0.000 1.019 152 A HN 0.063 nan 8.150 nan 0.000 0.490 153 P HA 0.040 nan 4.420 nan 0.000 0.263 153 P C 0.777 178.067 177.300 -0.017 0.000 1.195 153 P CA -0.030 63.059 63.100 -0.018 0.000 0.762 153 P CB 0.823 32.518 31.700 -0.008 0.000 0.799 154 V N 4.062 123.970 119.914 -0.010 0.000 2.515 154 V HA -0.215 3.906 4.120 0.001 0.000 0.250 154 V C 2.500 178.614 176.094 0.033 0.000 1.058 154 V CA 1.273 63.576 62.300 0.005 0.000 1.064 154 V CB -1.073 30.751 31.823 0.001 0.000 0.675 154 V HN 0.487 nan 8.190 nan 0.000 0.461 155 L N 1.505 122.744 121.223 0.026 0.000 2.054 155 L HA -0.202 4.139 4.340 0.001 0.000 0.220 155 L C -0.216 176.698 176.870 0.074 0.000 1.081 155 L CA 2.699 57.564 54.840 0.043 0.000 0.780 155 L CB -1.828 40.248 42.059 0.028 0.000 0.893 155 L HN 0.279 nan 8.230 nan 0.000 0.438 156 P HA -0.116 nan 4.420 nan 0.000 0.221 156 P C 1.797 179.196 177.300 0.164 0.000 1.150 156 P CA 1.067 64.227 63.100 0.100 0.000 0.800 156 P CB -0.039 31.703 31.700 0.071 0.000 0.787 157 L N -1.026 120.301 121.223 0.175 0.000 2.102 157 L HA -0.031 4.309 4.340 0.001 0.000 0.202 157 L C 2.089 179.139 176.870 0.299 0.000 1.076 157 L CA 1.649 56.653 54.840 0.273 0.000 0.761 157 L CB -1.105 41.104 42.059 0.251 0.000 0.921 157 L HN -0.231 nan 8.230 nan 0.000 0.444 158 V N -0.203 119.835 119.914 0.207 0.000 2.407 158 V HA -0.277 3.843 4.120 0.001 0.000 0.248 158 V C 2.464 178.690 176.094 0.221 0.000 1.055 158 V CA 2.243 64.671 62.300 0.213 0.000 1.049 158 V CB -0.943 30.947 31.823 0.111 0.000 0.662 158 V HN 0.565 nan 8.190 nan 0.000 0.455 159 T N -1.437 113.219 114.554 0.171 0.000 2.867 159 T HA -0.207 4.143 4.350 0.001 0.000 0.268 159 T C 1.844 176.642 174.700 0.163 0.000 1.057 159 T CA 1.784 63.965 62.100 0.135 0.000 1.136 159 T CB -0.305 68.635 68.868 0.120 0.000 0.874 159 T HN 0.659 nan 8.240 nan 0.000 0.466 160 H N 0.659 119.809 119.070 0.132 0.000 2.326 160 H HA 0.002 4.558 4.556 0.001 0.000 0.301 160 H C 1.889 177.262 175.328 0.075 0.000 1.081 160 H CA 1.546 57.672 56.048 0.130 0.000 1.334 160 H CB -0.666 29.206 29.762 0.185 0.000 1.385 160 H HN 0.406 nan 8.280 nan 0.000 0.504 161 F N 0.907 120.811 119.950 -0.076 0.000 2.069 161 F HA -0.181 4.347 4.527 0.001 0.000 0.298 161 F C 2.542 178.244 175.800 -0.164 0.000 1.113 161 F CA 2.042 59.945 58.000 -0.162 0.000 1.214 161 F CB -0.862 38.153 39.000 0.025 0.000 0.978 161 F HN 0.254 nan 8.300 nan 0.000 0.474 162 A N 0.257 122.857 122.820 -0.367 0.000 1.948 162 A HA -0.236 4.084 4.320 0.001 0.000 0.220 162 A C 1.820 179.158 177.584 -0.411 0.000 1.177 162 A CA 2.239 54.016 52.037 -0.434 0.000 0.636 162 A CB -1.095 17.849 19.000 -0.094 0.000 0.815 162 A HN 0.554 nan 8.150 nan 0.000 0.449 163 D N 0.053 120.262 120.400 -0.319 0.000 2.085 163 D HA -0.112 4.529 4.640 0.001 0.000 0.199 163 D C 1.823 177.771 176.300 -0.587 0.000 0.981 163 D CA 1.708 55.507 54.000 -0.336 0.000 0.834 163 D CB -0.568 40.141 40.800 -0.152 0.000 0.992 163 D HN 0.638 nan 8.370 nan 0.000 0.457 164 I N -0.585 119.542 120.570 -0.738 0.000 2.676 164 I HA -0.060 4.110 4.170 0.001 0.000 0.259 164 I C 1.589 177.354 176.117 -0.586 0.000 1.194 164 I CA 1.023 61.847 61.300 -0.793 0.000 1.473 164 I CB -0.816 36.558 38.000 -1.044 0.000 1.096 164 I HN -0.074 nan 8.210 nan 0.000 0.443 165 N N 0.953 119.259 118.700 -0.657 0.000 2.028 165 N HA -0.203 4.538 4.740 0.001 0.000 0.194 165 N C 1.750 177.020 175.510 -0.401 0.000 1.050 165 N CA 2.081 54.773 53.050 -0.597 0.000 0.848 165 N CB -0.139 37.834 38.487 -0.857 0.000 1.038 165 N HN 0.341 nan 8.380 nan 0.000 0.423 166 T N 0.029 114.377 114.554 -0.344 0.000 2.822 166 T HA -0.161 4.189 4.350 0.001 0.000 0.270 166 T C 1.318 175.915 174.700 -0.172 0.000 1.064 166 T CA 0.897 62.867 62.100 -0.217 0.000 1.131 166 T CB -0.420 68.349 68.868 -0.166 0.000 0.858 166 T HN 0.312 nan 8.240 nan 0.000 0.483 167 F N 1.390 121.107 119.950 -0.388 0.000 2.163 167 F HA 0.077 4.605 4.527 0.001 0.000 0.297 167 F C 2.074 177.744 175.800 -0.216 0.000 1.094 167 F CA 1.065 58.866 58.000 -0.332 0.000 1.290 167 F CB -0.460 38.200 39.000 -0.566 0.000 1.017 167 F HN 0.076 nan 8.300 nan 0.000 0.483 168 M N -0.344 118.936 119.600 -0.534 0.000 2.086 168 M HA -0.203 4.277 4.480 0.001 0.000 0.261 168 M C 2.103 178.134 176.300 -0.447 0.000 1.067 168 M CA 1.734 56.677 55.300 -0.594 0.000 1.116 168 M CB -0.756 31.594 32.600 -0.416 0.000 1.348 168 M HN 0.031 nan 8.290 nan 0.000 0.407 169 V N 0.976 120.694 119.914 -0.327 0.000 2.380 169 V HA -0.269 3.852 4.120 0.001 0.000 0.251 169 V C 2.275 178.247 176.094 -0.203 0.000 1.063 169 V CA 1.612 63.770 62.300 -0.236 0.000 1.055 169 V CB -0.735 30.979 31.823 -0.181 0.000 0.657 169 V HN 0.480 nan 8.190 nan 0.000 0.455 170 L N -0.525 120.572 121.223 -0.209 0.000 2.265 170 L HA -0.163 4.178 4.340 0.001 0.000 0.215 170 L C 2.618 179.390 176.870 -0.163 0.000 1.117 170 L CA 1.050 55.806 54.840 -0.139 0.000 0.782 170 L CB -0.376 41.645 42.059 -0.063 0.000 0.914 170 L HN 0.366 nan 8.230 nan 0.000 0.441 171 Q N -1.000 118.634 119.800 -0.277 0.000 2.250 171 Q HA -0.010 4.330 4.340 0.001 0.000 0.200 171 Q C 2.415 178.321 176.000 -0.156 0.000 0.941 171 Q CA 0.803 56.471 55.803 -0.224 0.000 0.872 171 Q CB -0.192 28.321 28.738 -0.375 0.000 0.965 171 Q HN 0.305 nan 8.270 nan 0.000 0.480 172 V N 1.221 121.023 119.914 -0.186 0.000 2.343 172 V HA -0.215 3.905 4.120 0.001 0.000 0.247 172 V C 2.233 178.265 176.094 -0.102 0.000 1.051 172 V CA 1.367 63.592 62.300 -0.125 0.000 1.036 172 V CB -0.398 31.323 31.823 -0.169 0.000 0.654 172 V HN 0.250 nan 8.190 nan 0.000 0.451 173 I N -0.766 119.722 120.570 -0.137 0.000 2.286 173 I HA -0.206 3.965 4.170 0.001 0.000 0.245 173 I C 2.553 178.566 176.117 -0.172 0.000 1.104 173 I CA 1.438 62.656 61.300 -0.137 0.000 1.397 173 I CB -0.351 37.595 38.000 -0.091 0.000 1.072 173 I HN 0.244 nan 8.210 nan 0.000 0.417 174 K N 0.395 120.683 120.400 -0.186 0.000 2.002 174 K HA -0.231 4.089 4.320 0.001 0.000 0.209 174 K C 2.147 178.359 176.600 -0.647 0.000 1.048 174 K CA 1.831 57.922 56.287 -0.328 0.000 0.930 174 K CB -0.467 31.917 32.500 -0.194 0.000 0.714 174 K HN 0.135 nan 8.250 nan 0.000 0.438 175 F N 2.483 122.038 119.950 -0.657 0.000 2.043 175 F HA -0.332 4.196 4.527 0.001 0.000 0.297 175 F C 2.486 178.073 175.800 -0.355 0.000 1.118 175 F CA 2.578 60.282 58.000 -0.493 0.000 1.202 175 F CB -1.138 37.722 39.000 -0.233 0.000 0.965 175 F HN 0.137 nan 8.300 nan 0.000 0.482 176 T N -1.884 112.293 114.554 -0.629 0.000 2.867 176 T HA -0.172 4.179 4.350 0.001 0.000 0.268 176 T C 1.886 176.317 174.700 -0.448 0.000 1.057 176 T CA 1.444 63.074 62.100 -0.783 0.000 1.136 176 T CB -0.638 67.704 68.868 -0.876 0.000 0.874 176 T HN 0.393 nan 8.240 nan 0.000 0.466 177 K N 0.919 121.145 120.400 -0.291 0.000 2.362 177 K HA -0.024 4.296 4.320 0.001 0.000 0.200 177 K C 0.891 177.425 176.600 -0.110 0.000 1.046 177 K CA 1.099 57.319 56.287 -0.112 0.000 0.952 177 K CB -0.150 32.304 32.500 -0.077 0.000 0.753 177 K HN 0.387 nan 8.250 nan 0.000 0.466 178 D N 0.743 121.017 120.400 -0.209 0.000 2.889 178 D HA 0.151 4.791 4.640 0.001 0.000 0.243 178 D C -1.158 175.051 176.300 -0.153 0.000 1.270 178 D CA 0.072 54.005 54.000 -0.111 0.000 0.838 178 D CB -0.059 40.730 40.800 -0.019 0.000 1.040 178 D HN -0.045 nan 8.370 nan 0.000 0.480 179 L N 0.632 121.776 121.223 -0.130 0.000 2.555 179 L HA 0.294 4.635 4.340 0.001 0.000 0.264 179 L C -1.733 175.163 176.870 0.044 0.000 0.972 179 L CA -1.686 53.103 54.840 -0.084 0.000 0.876 179 L CB 2.227 44.158 42.059 -0.212 0.000 1.216 179 L HN -0.122 nan 8.230 nan 0.000 0.415 180 P HA -0.224 nan 4.420 nan 0.000 0.217 180 P C 1.651 178.999 177.300 0.079 0.000 1.158 180 P CA 1.174 64.308 63.100 0.056 0.000 0.887 180 P CB 0.359 32.084 31.700 0.042 0.000 0.792 181 V N -2.045 117.938 119.914 0.114 0.000 2.515 181 V HA -0.205 3.915 4.120 0.001 0.000 0.250 181 V C 2.114 178.317 176.094 0.182 0.000 1.058 181 V CA 1.486 63.857 62.300 0.118 0.000 1.064 181 V CB -1.149 30.747 31.823 0.121 0.000 0.675 181 V HN 0.025 nan 8.190 nan 0.000 0.461 182 F N 0.907 120.938 119.950 0.136 0.000 2.149 182 F HA -0.011 4.516 4.527 0.001 0.000 0.294 182 F C 2.575 178.409 175.800 0.056 0.000 1.095 182 F CA 1.284 59.372 58.000 0.147 0.000 1.276 182 F CB -0.147 38.894 39.000 0.068 0.000 1.023 182 F HN -0.082 nan 8.300 nan 0.000 0.480 183 R N -0.075 120.518 120.500 0.155 0.000 2.152 183 R HA -0.136 4.204 4.340 0.001 0.000 0.232 183 R C 2.509 178.797 176.300 -0.020 0.000 1.117 183 R CA 1.114 57.246 56.100 0.052 0.000 0.981 183 R CB -1.536 28.805 30.300 0.069 0.000 0.870 183 R HN 0.333 nan 8.270 nan 0.000 0.451 184 S N 0.584 116.276 115.700 -0.014 0.000 2.370 184 S HA -0.065 4.405 4.470 0.001 0.000 0.226 184 S C 1.146 175.703 174.600 -0.072 0.000 1.033 184 S CA 0.453 58.634 58.200 -0.032 0.000 1.011 184 S CB -0.149 63.038 63.200 -0.021 0.000 0.852 184 S HN 0.156 nan 8.310 nan 0.000 0.457 185 L N 2.549 123.697 121.223 -0.125 0.000 2.489 185 L HA 0.135 4.475 4.340 0.001 0.000 0.285 185 L C -1.715 175.072 176.870 -0.139 0.000 1.259 185 L CA -1.341 53.403 54.840 -0.160 0.000 0.828 185 L CB -0.185 41.709 42.059 -0.275 0.000 1.094 185 L HN 0.274 nan 8.230 nan 0.000 0.524 186 P HA -0.032 nan 4.420 nan 0.000 0.272 186 P C 0.765 178.007 177.300 -0.097 0.000 1.240 186 P CA -0.345 62.706 63.100 -0.083 0.000 0.791 186 P CB 0.758 32.419 31.700 -0.064 0.000 0.978 187 I N 0.729 121.262 120.570 -0.063 0.000 2.208 187 I HA -0.192 3.978 4.170 0.001 0.000 0.245 187 I C 2.304 178.392 176.117 -0.048 0.000 1.097 187 I CA 1.633 62.903 61.300 -0.050 0.000 1.363 187 I CB -1.260 36.727 38.000 -0.023 0.000 1.051 187 I HN 0.490 nan 8.210 nan 0.000 0.413 188 E N 0.588 120.763 120.200 -0.041 0.000 2.058 188 E HA -0.252 4.098 4.350 0.001 0.000 0.194 188 E C 1.735 178.313 176.600 -0.037 0.000 0.997 188 E CA 1.604 57.986 56.400 -0.029 0.000 0.801 188 E CB -0.011 29.675 29.700 -0.023 0.000 0.746 188 E HN 0.465 nan 8.360 nan 0.000 0.450 189 D N 0.430 120.789 120.400 -0.069 0.000 2.117 189 D HA -0.149 4.492 4.640 0.001 0.000 0.197 189 D C 2.027 178.260 176.300 -0.112 0.000 0.987 189 D CA 0.938 54.890 54.000 -0.079 0.000 0.829 189 D CB -0.245 40.492 40.800 -0.106 0.000 0.961 189 D HN 0.216 nan 8.370 nan 0.000 0.460 190 Q N 0.151 119.807 119.800 -0.240 0.000 2.077 190 Q HA -0.172 4.169 4.340 0.001 0.000 0.206 190 Q C 2.432 178.502 176.000 0.117 0.000 0.989 190 Q CA 1.009 56.618 55.803 -0.323 0.000 0.853 190 Q CB -0.221 28.341 28.738 -0.293 0.000 0.907 190 Q HN 0.374 nan 8.270 nan 0.000 0.418 191 I N 0.704 121.310 120.570 0.059 0.000 2.099 191 I HA -0.317 3.854 4.170 0.001 0.000 0.239 191 I C 2.366 178.533 176.117 0.084 0.000 1.066 191 I CA 1.286 62.633 61.300 0.078 0.000 1.324 191 I CB -0.362 37.661 38.000 0.038 0.000 1.037 191 I HN 0.119 nan 8.210 nan 0.000 0.401 192 S N 0.841 116.576 115.700 0.058 0.000 2.400 192 S HA -0.136 4.335 4.470 0.001 0.000 0.232 192 S C 1.945 176.601 174.600 0.093 0.000 1.025 192 S CA 1.254 59.489 58.200 0.059 0.000 0.993 192 S CB -0.384 62.839 63.200 0.039 0.000 0.808 192 S HN 0.343 nan 8.310 nan 0.000 0.478 193 L N 0.515 121.827 121.223 0.149 0.000 2.109 193 L HA 0.008 4.349 4.340 0.001 0.000 0.207 193 L C 2.103 179.081 176.870 0.180 0.000 1.086 193 L CA 0.887 55.861 54.840 0.223 0.000 0.760 193 L CB -0.478 41.839 42.059 0.429 0.000 0.910 193 L HN 0.276 nan 8.230 nan 0.000 0.437 194 L N -0.474 120.863 121.223 0.189 0.000 2.240 194 L HA -0.112 4.228 4.340 0.001 0.000 0.211 194 L C 2.399 179.294 176.870 0.042 0.000 1.106 194 L CA 0.956 55.845 54.840 0.083 0.000 0.793 194 L CB -0.249 41.865 42.059 0.091 0.000 0.927 194 L HN 0.168 nan 8.230 nan 0.000 0.446 195 K N -0.256 120.178 120.400 0.057 0.000 2.288 195 K HA -0.014 4.306 4.320 0.001 0.000 0.201 195 K C 1.891 178.514 176.600 0.039 0.000 1.048 195 K CA 0.960 57.273 56.287 0.042 0.000 0.956 195 K CB -0.016 32.510 32.500 0.044 0.000 0.746 195 K HN 0.341 nan 8.250 nan 0.000 0.461 196 G N -0.318 108.507 108.800 0.042 0.000 2.762 196 G HA2 0.068 4.028 3.960 0.001 0.000 0.209 196 G HA3 0.068 4.028 3.960 0.001 0.000 0.209 196 G C 1.129 176.039 174.900 0.017 0.000 1.134 196 G CA 0.400 45.520 45.100 0.035 0.000 0.781 196 G HN 0.251 nan 8.290 nan 0.000 0.528 197 A N 0.074 122.897 122.820 0.006 0.000 2.358 197 A HA 0.726 5.046 4.320 0.001 0.000 0.223 197 A C 2.298 179.844 177.584 -0.062 0.000 1.218 197 A CA 1.240 53.263 52.037 -0.025 0.000 0.942 197 A CB -0.024 18.960 19.000 -0.026 0.000 1.005 197 A HN 0.456 nan 8.150 nan 0.000 0.514 198 A N 0.146 122.927 122.820 -0.066 0.000 1.883 198 A HA -0.082 4.238 4.320 0.001 0.000 0.217 198 A C 2.069 179.562 177.584 -0.151 0.000 1.186 198 A CA 2.144 54.117 52.037 -0.107 0.000 0.624 198 A CB -0.913 18.034 19.000 -0.089 0.000 0.822 198 A HN 0.449 nan 8.150 nan 0.000 0.444 199 V N -0.136 119.693 119.914 -0.143 0.000 2.427 199 V HA -0.246 3.875 4.120 0.001 0.000 0.248 199 V C 2.369 178.350 176.094 -0.189 0.000 1.051 199 V CA 2.256 64.413 62.300 -0.239 0.000 1.048 199 V CB -0.845 30.849 31.823 -0.215 0.000 0.666 199 V HN 0.642 nan 8.190 nan 0.000 0.456 200 E N -0.148 120.009 120.200 -0.072 0.000 2.150 200 E HA -0.147 4.203 4.350 0.001 0.000 0.193 200 E C 2.139 178.720 176.600 -0.031 0.000 0.985 200 E CA 1.173 57.566 56.400 -0.012 0.000 0.814 200 E CB -0.143 29.536 29.700 -0.035 0.000 0.752 200 E HN 0.569 nan 8.360 nan 0.000 0.466 201 I N 0.398 120.913 120.570 -0.090 0.000 2.315 201 I HA -0.294 3.876 4.170 0.001 0.000 0.248 201 I C 2.250 178.292 176.117 -0.124 0.000 1.117 201 I CA 0.495 61.732 61.300 -0.106 0.000 1.404 201 I CB -0.189 37.727 38.000 -0.140 0.000 1.071 201 I HN 0.251 nan 8.210 nan 0.000 0.419 202 C N 0.123 119.298 119.300 -0.209 0.000 2.413 202 C HA -0.191 4.269 4.460 0.001 0.000 0.277 202 C C 2.778 177.667 174.990 -0.169 0.000 1.265 202 C CA 0.728 59.590 59.018 -0.259 0.000 1.752 202 C CB -1.455 26.027 27.740 -0.430 0.000 1.998 202 C HN 0.504 nan 8.230 nan 0.000 0.489 203 H N 0.207 119.280 119.070 0.004 0.000 2.389 203 H HA 0.030 4.586 4.556 0.001 0.000 0.299 203 H C 2.201 177.637 175.328 0.180 0.000 1.081 203 H CA 1.330 57.474 56.048 0.159 0.000 1.345 203 H CB -0.352 29.407 29.762 -0.005 0.000 1.393 203 H HN 0.494 nan 8.280 nan 0.000 0.520 204 I N 0.253 120.926 120.570 0.170 0.000 2.090 204 I HA -0.246 3.925 4.170 0.001 0.000 0.236 204 I C 2.520 178.625 176.117 -0.019 0.000 1.064 204 I CA 1.073 62.431 61.300 0.098 0.000 1.324 204 I CB -0.446 37.580 38.000 0.043 0.000 1.044 204 I HN -0.017 nan 8.210 nan 0.000 0.399 205 V N 0.822 120.723 119.914 -0.022 0.000 2.332 205 V HA -0.284 3.836 4.120 0.001 0.000 0.248 205 V C 2.395 178.588 176.094 0.166 0.000 1.055 205 V CA 1.811 64.119 62.300 0.014 0.000 1.038 205 V CB -0.702 31.159 31.823 0.063 0.000 0.651 205 V HN 0.385 nan 8.190 nan 0.000 0.450 206 L N 0.698 122.108 121.223 0.310 0.000 2.217 206 L HA -0.077 4.263 4.340 0.001 0.000 0.211 206 L C 2.272 179.276 176.870 0.223 0.000 1.107 206 L CA 1.628 56.708 54.840 0.400 0.000 0.783 206 L CB -0.783 41.475 42.059 0.332 0.000 0.919 206 L HN 0.384 nan 8.230 nan 0.000 0.442 207 N N -0.708 118.134 118.700 0.238 0.000 2.289 207 N HA -0.216 4.525 4.740 0.001 0.000 0.184 207 N C 1.637 177.095 175.510 -0.086 0.000 1.016 207 N CA 1.736 54.916 53.050 0.218 0.000 0.872 207 N CB 0.039 38.614 38.487 0.146 0.000 0.973 207 N HN 0.595 nan 8.380 nan 0.000 0.433 208 T N -2.140 112.173 114.554 -0.401 0.000 2.897 208 T HA -0.136 4.214 4.350 0.001 0.000 0.271 208 T C 1.936 176.455 174.700 -0.301 0.000 1.084 208 T CA 1.919 63.746 62.100 -0.454 0.000 1.123 208 T CB -0.729 67.790 68.868 -0.581 0.000 0.865 208 T HN 0.349 nan 8.240 nan 0.000 0.496 209 T N -1.827 112.540 114.554 -0.312 0.000 3.044 209 T HA 0.245 4.595 4.350 0.001 0.000 0.255 209 T C 0.520 175.162 174.700 -0.097 0.000 1.073 209 T CA -0.696 61.279 62.100 -0.208 0.000 1.125 209 T CB -0.819 67.924 68.868 -0.209 0.000 0.908 209 T HN 0.295 nan 8.240 nan 0.000 0.480 210 F N 2.383 122.141 119.950 -0.320 0.000 2.623 210 F HA 0.244 4.772 4.527 0.001 0.000 0.381 210 F C 0.608 176.220 175.800 -0.315 0.000 1.081 210 F CA -0.898 56.751 58.000 -0.585 0.000 1.293 210 F CB 0.215 38.825 39.000 -0.650 0.000 1.006 210 F HN 0.350 nan 8.300 nan 0.000 0.578 211 C N 8.440 127.297 119.300 -0.738 0.000 2.298 211 C HA 0.396 4.857 4.460 0.001 0.000 0.323 211 C C 1.250 175.905 174.990 -0.558 0.000 1.284 211 C CA -0.915 57.835 59.018 -0.446 0.000 1.577 211 C CB -0.775 26.749 27.740 -0.361 0.000 2.249 211 C HN 1.003 nan 8.230 nan 0.000 0.497 212 L N 3.752 124.866 121.223 -0.183 0.000 2.093 212 L HA -0.132 4.208 4.340 0.001 0.000 0.208 212 L C 2.598 179.427 176.870 -0.068 0.000 1.085 212 L CA 1.613 56.435 54.840 -0.030 0.000 0.755 212 L CB -0.371 41.734 42.059 0.077 0.000 0.904 212 L HN 0.821 nan 8.230 nan 0.000 0.435 213 Q N -0.116 119.630 119.800 -0.090 0.000 1.942 213 Q HA -0.192 4.149 4.340 0.001 0.000 0.203 213 Q C 2.167 178.114 176.000 -0.089 0.000 0.987 213 Q CA 2.152 57.916 55.803 -0.065 0.000 0.844 213 Q CB -0.958 27.746 28.738 -0.058 0.000 0.911 213 Q HN 0.516 nan 8.270 nan 0.000 0.423 214 T N -1.912 112.559 114.554 -0.138 0.000 2.699 214 T HA -0.261 4.089 4.350 0.001 0.000 0.268 214 T C 0.992 175.600 174.700 -0.154 0.000 1.036 214 T CA 1.419 63.435 62.100 -0.141 0.000 1.147 214 T CB -0.229 68.531 68.868 -0.179 0.000 0.862 214 T HN 0.399 nan 8.240 nan 0.000 0.446 215 Q N 0.849 120.471 119.800 -0.297 0.000 2.493 215 Q HA -0.112 4.228 4.340 0.001 0.000 0.276 215 Q C -0.955 174.873 176.000 -0.286 0.000 1.041 215 Q CA 0.705 56.342 55.803 -0.278 0.000 0.988 215 Q CB -2.257 26.521 28.738 0.067 0.000 1.287 215 Q HN 0.914 nan 8.270 nan 0.000 0.530 216 N N -0.992 117.366 118.700 -0.570 0.000 2.380 216 N HA 0.709 5.449 4.740 0.001 0.000 0.290 216 N C -1.119 174.093 175.510 -0.497 0.000 1.236 216 N CA -0.883 52.011 53.050 -0.259 0.000 0.780 216 N CB 0.843 39.272 38.487 -0.096 0.000 1.438 216 N HN -0.032 nan 8.380 nan 0.000 0.491 217 F N 1.218 121.148 119.950 -0.034 0.000 2.408 217 F HA 0.403 4.930 4.527 0.001 0.000 0.344 217 F C -0.151 175.705 175.800 0.093 0.000 1.112 217 F CA -0.613 57.415 58.000 0.046 0.000 1.096 217 F CB 0.779 39.874 39.000 0.158 0.000 1.129 217 F HN 0.069 nan 8.300 nan 0.000 0.486 218 L N 4.403 125.716 121.223 0.151 0.000 2.324 218 L HA 0.407 4.747 4.340 0.001 0.000 0.274 218 L C -1.251 175.712 176.870 0.156 0.000 1.012 218 L CA -0.457 54.434 54.840 0.085 0.000 0.859 218 L CB 0.854 42.873 42.059 -0.066 0.000 1.224 218 L HN 0.615 nan 8.230 nan 0.000 0.429 219 C N 3.066 122.536 119.300 0.282 0.000 2.242 219 C HA 0.776 5.236 4.460 0.001 0.000 0.317 219 C C 1.281 176.391 174.990 0.201 0.000 1.087 219 C CA -0.270 58.935 59.018 0.312 0.000 1.535 219 C CB -0.495 27.622 27.740 0.629 0.000 1.893 219 C HN 1.155 nan 8.230 nan 0.000 0.426 220 G N 5.065 113.935 108.800 0.117 0.000 2.514 220 G HA2 -0.192 3.769 3.960 0.001 0.000 0.265 220 G HA3 -0.192 3.769 3.960 0.001 0.000 0.265 220 G C -1.328 173.626 174.900 0.090 0.000 1.150 220 G CA 0.308 45.466 45.100 0.096 0.000 0.959 220 G HN 0.395 nan 8.290 nan 0.000 0.556 221 P HA 0.298 nan 4.420 nan 0.000 0.255 221 P C 0.729 178.063 177.300 0.057 0.000 1.248 221 P CA 0.163 63.346 63.100 0.137 0.000 0.807 221 P CB 0.149 31.993 31.700 0.239 0.000 1.150 222 L N 0.954 122.135 121.223 -0.070 0.000 2.349 222 L HA 0.335 4.675 4.340 0.001 0.000 0.275 222 L C 0.938 177.707 176.870 -0.169 0.000 1.115 222 L CA -0.337 54.351 54.840 -0.253 0.000 0.820 222 L CB 0.570 42.454 42.059 -0.291 0.000 1.135 222 L HN -0.124 nan 8.230 nan 0.000 0.445 223 R N 2.800 123.131 120.500 -0.282 0.000 2.468 223 R HA 0.363 4.704 4.340 0.001 0.000 0.302 223 R C -1.678 174.507 176.300 -0.190 0.000 1.041 223 R CA -0.556 55.433 56.100 -0.184 0.000 0.899 223 R CB 0.820 30.942 30.300 -0.297 0.000 1.167 223 R HN 0.388 nan 8.270 nan 0.000 0.483 224 Y N 1.883 122.239 120.300 0.093 0.000 2.352 224 Y HA 0.396 4.946 4.550 0.001 0.000 0.326 224 Y C 0.998 177.024 175.900 0.210 0.000 1.166 224 Y CA -0.087 58.095 58.100 0.138 0.000 1.182 224 Y CB 2.035 40.600 38.460 0.175 0.000 1.216 224 Y HN 0.619 nan 8.280 nan 0.000 0.474 225 T N -1.101 113.661 114.554 0.347 0.000 2.864 225 T HA 0.339 4.689 4.350 0.001 0.000 0.289 225 T C 0.704 175.592 174.700 0.313 0.000 1.082 225 T CA -0.852 61.431 62.100 0.304 0.000 1.009 225 T CB 1.067 70.015 68.868 0.134 0.000 1.234 225 T HN 0.739 nan 8.240 nan 0.000 0.526 226 I N 0.449 121.082 120.570 0.105 0.000 2.286 226 I HA -0.115 4.055 4.170 0.001 0.000 0.248 226 I C 1.964 178.104 176.117 0.038 0.000 1.115 226 I CA 1.674 62.922 61.300 -0.086 0.000 1.392 226 I CB -0.172 37.394 38.000 -0.724 0.000 1.065 226 I HN 0.735 nan 8.210 nan 0.000 0.418 227 E N 1.057 121.281 120.200 0.040 0.000 2.204 227 E HA -0.221 4.129 4.350 0.001 0.000 0.195 227 E C 1.718 178.394 176.600 0.128 0.000 0.990 227 E CA 1.318 57.760 56.400 0.070 0.000 0.821 227 E CB -0.304 29.434 29.700 0.064 0.000 0.750 227 E HN 0.560 nan 8.360 nan 0.000 0.477 228 D N -0.483 120.022 120.400 0.175 0.000 2.224 228 D HA -0.039 4.601 4.640 0.001 0.000 0.205 228 D C 1.936 178.358 176.300 0.203 0.000 0.965 228 D CA 1.242 55.374 54.000 0.220 0.000 0.852 228 D CB -0.237 40.731 40.800 0.279 0.000 0.947 228 D HN 0.324 nan 8.370 nan 0.000 0.494 229 G N 0.881 109.810 108.800 0.215 0.000 2.396 229 G HA2 -0.075 3.885 3.960 0.001 0.000 0.214 229 G HA3 -0.075 3.885 3.960 0.001 0.000 0.214 229 G C 1.748 176.817 174.900 0.281 0.000 1.166 229 G CA 0.892 46.165 45.100 0.288 0.000 0.793 229 G HN 0.331 nan 8.290 nan 0.000 0.533 230 A N 1.112 124.044 122.820 0.186 0.000 1.892 230 A HA -0.118 4.203 4.320 0.001 0.000 0.218 230 A C 2.520 180.149 177.584 0.076 0.000 1.188 230 A CA 1.873 53.988 52.037 0.130 0.000 0.631 230 A CB -0.372 18.681 19.000 0.088 0.000 0.822 230 A HN 0.221 nan 8.150 nan 0.000 0.447 231 R N -0.506 120.039 120.500 0.075 0.000 2.070 231 R HA -0.087 4.253 4.340 0.001 0.000 0.233 231 R C 2.187 178.481 176.300 -0.010 0.000 1.137 231 R CA 1.408 57.533 56.100 0.041 0.000 0.945 231 R CB -1.658 28.686 30.300 0.074 0.000 0.845 231 R HN 0.421 nan 8.270 nan 0.000 0.430 232 V N -0.430 119.470 119.914 -0.024 0.000 2.278 232 V HA -0.201 3.919 4.120 0.001 0.000 0.251 232 V C 1.687 177.607 176.094 -0.290 0.000 1.062 232 V CA 2.336 64.539 62.300 -0.161 0.000 1.038 232 V CB -0.716 30.929 31.823 -0.296 0.000 0.646 232 V HN 0.715 nan 8.190 nan 0.000 0.447 233 G N -2.327 106.296 108.800 -0.294 0.000 2.456 233 G HA2 -0.090 3.870 3.960 0.001 0.000 0.208 233 G HA3 -0.090 3.870 3.960 0.001 0.000 0.208 233 G C -0.176 174.559 174.900 -0.275 0.000 1.004 233 G CA -0.574 44.350 45.100 -0.293 0.000 0.791 233 G HN 0.320 nan 8.290 nan 0.000 0.537 234 F N 2.086 122.049 119.950 0.021 0.000 2.412 234 F HA 0.472 4.999 4.527 0.001 0.000 0.348 234 F C 1.262 177.153 175.800 0.152 0.000 1.102 234 F CA -0.349 57.722 58.000 0.117 0.000 1.196 234 F CB 0.837 39.989 39.000 0.253 0.000 1.144 234 F HN -0.007 nan 8.300 nan 0.000 0.541 235 Q N 1.710 121.716 119.800 0.343 0.000 2.349 235 Q HA -0.031 4.309 4.340 0.001 0.000 0.287 235 Q C 1.370 177.526 176.000 0.259 0.000 1.044 235 Q CA -0.089 55.862 55.803 0.246 0.000 0.918 235 Q CB 1.315 30.156 28.738 0.172 0.000 1.242 235 Q HN 0.820 nan 8.270 nan 0.000 0.405 236 V N 3.880 123.899 119.914 0.175 0.000 2.250 236 V HA -0.387 3.733 4.120 0.001 0.000 0.253 236 V C 1.496 177.675 176.094 0.142 0.000 1.065 236 V CA 2.698 65.079 62.300 0.134 0.000 1.039 236 V CB -0.232 31.646 31.823 0.091 0.000 0.647 236 V HN 0.898 nan 8.190 nan 0.000 0.446 237 E N -0.759 119.534 120.200 0.154 0.000 2.070 237 E HA -0.269 4.082 4.350 0.001 0.000 0.197 237 E C 2.054 178.778 176.600 0.208 0.000 1.004 237 E CA 1.806 58.299 56.400 0.156 0.000 0.805 237 E CB -0.432 29.356 29.700 0.148 0.000 0.744 237 E HN 0.739 nan 8.360 nan 0.000 0.451 238 F N 1.724 121.736 119.950 0.104 0.000 2.126 238 F HA -0.198 4.330 4.527 0.001 0.000 0.299 238 F C 1.815 177.681 175.800 0.110 0.000 1.096 238 F CA 1.298 59.359 58.000 0.102 0.000 1.255 238 F CB -0.293 38.777 39.000 0.118 0.000 0.997 238 F HN -0.071 nan 8.300 nan 0.000 0.479 239 L N 0.337 121.555 121.223 -0.008 0.000 1.937 239 L HA -0.248 4.092 4.340 0.001 0.000 0.213 239 L C 2.652 179.558 176.870 0.061 0.000 1.077 239 L CA 2.120 56.928 54.840 -0.054 0.000 0.758 239 L CB -1.154 40.946 42.059 0.068 0.000 0.888 239 L HN 0.203 nan 8.230 nan 0.000 0.433 240 E N 0.344 120.584 120.200 0.067 0.000 2.114 240 E HA -0.321 4.030 4.350 0.001 0.000 0.199 240 E C 2.143 178.842 176.600 0.165 0.000 1.008 240 E CA 1.660 58.123 56.400 0.105 0.000 0.810 240 E CB -0.659 29.073 29.700 0.054 0.000 0.739 240 E HN 0.358 nan 8.360 nan 0.000 0.456 241 L N 1.380 122.664 121.223 0.101 0.000 1.970 241 L HA -0.182 4.158 4.340 0.001 0.000 0.212 241 L C 2.453 179.359 176.870 0.061 0.000 1.071 241 L CA 1.686 56.587 54.840 0.102 0.000 0.751 241 L CB -0.671 41.437 42.059 0.082 0.000 0.889 241 L HN 0.251 nan 8.230 nan 0.000 0.432 242 L N -1.144 120.005 121.223 -0.124 0.000 2.189 242 L HA -0.220 4.120 4.340 0.001 0.000 0.214 242 L C 2.118 179.012 176.870 0.041 0.000 1.097 242 L CA 1.790 56.506 54.840 -0.207 0.000 0.764 242 L CB -0.864 40.833 42.059 -0.603 0.000 0.900 242 L HN 0.287 nan 8.230 nan 0.000 0.436 243 F N -0.830 119.144 119.950 0.040 0.000 2.187 243 F HA -0.124 4.404 4.527 0.001 0.000 0.295 243 F C 2.654 178.523 175.800 0.115 0.000 1.091 243 F CA 1.845 59.920 58.000 0.125 0.000 1.308 243 F CB -0.690 38.403 39.000 0.154 0.000 1.030 243 F HN 0.321 nan 8.300 nan 0.000 0.487 244 H N -1.211 117.966 119.070 0.179 0.000 2.319 244 H HA -0.304 4.252 4.556 0.001 0.000 0.297 244 H C 2.398 177.716 175.328 -0.016 0.000 1.097 244 H CA 1.777 57.871 56.048 0.077 0.000 1.285 244 H CB -0.388 29.419 29.762 0.075 0.000 1.368 244 H HN 0.256 nan 8.280 nan 0.000 0.495 245 F N 1.432 121.292 119.950 -0.151 0.000 2.025 245 F HA -0.337 4.191 4.527 0.001 0.000 0.297 245 F C 2.688 178.276 175.800 -0.353 0.000 1.132 245 F CA 2.210 60.014 58.000 -0.327 0.000 1.191 245 F CB -0.909 37.869 39.000 -0.371 0.000 0.963 245 F HN 0.268 nan 8.300 nan 0.000 0.481 246 H N -0.248 118.627 119.070 -0.324 0.000 2.426 246 H HA -0.131 4.425 4.556 0.001 0.000 0.298 246 H C 2.389 177.196 175.328 -0.869 0.000 1.107 246 H CA 1.372 57.023 56.048 -0.662 0.000 1.298 246 H CB -0.967 28.303 29.762 -0.819 0.000 1.377 246 H HN 0.512 nan 8.280 nan 0.000 0.519 247 G N -0.317 108.159 108.800 -0.540 0.000 2.402 247 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 247 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 247 G C 1.845 176.640 174.900 -0.174 0.000 1.162 247 G CA 1.199 46.147 45.100 -0.254 0.000 0.777 247 G HN 0.331 nan 8.290 nan 0.000 0.539 248 T N 1.376 115.802 114.554 -0.212 0.000 2.622 248 T HA -0.167 4.184 4.350 0.001 0.000 0.266 248 T C 2.253 176.758 174.700 -0.325 0.000 1.047 248 T CA 1.388 63.348 62.100 -0.234 0.000 1.159 248 T CB -0.374 68.298 68.868 -0.327 0.000 0.863 248 T HN 0.162 nan 8.240 nan 0.000 0.422 249 L N 1.469 122.357 121.223 -0.558 0.000 2.042 249 L HA -0.011 4.330 4.340 0.001 0.000 0.210 249 L C 2.371 179.114 176.870 -0.211 0.000 1.076 249 L CA 1.854 56.407 54.840 -0.477 0.000 0.749 249 L CB -0.673 40.942 42.059 -0.740 0.000 0.893 249 L HN 0.001 nan 8.230 nan 0.000 0.432 250 R N 0.257 120.658 120.500 -0.165 0.000 2.075 250 R HA -0.109 4.231 4.340 0.001 0.000 0.232 250 R C 2.241 178.536 176.300 -0.007 0.000 1.126 250 R CA 1.643 57.742 56.100 -0.001 0.000 0.963 250 R CB -0.428 29.893 30.300 0.035 0.000 0.858 250 R HN 0.404 nan 8.270 nan 0.000 0.435 251 K N 0.135 120.509 120.400 -0.043 0.000 2.286 251 K HA -0.103 4.217 4.320 0.001 0.000 0.203 251 K C 1.527 178.100 176.600 -0.044 0.000 1.045 251 K CA 1.254 57.524 56.287 -0.028 0.000 0.935 251 K CB -0.149 32.334 32.500 -0.029 0.000 0.737 251 K HN 0.279 nan 8.250 nan 0.000 0.460 252 L N 0.488 121.663 121.223 -0.080 0.000 2.552 252 L HA -0.049 4.292 4.340 0.001 0.000 0.227 252 L C 0.024 176.837 176.870 -0.094 0.000 1.146 252 L CA 0.360 55.146 54.840 -0.090 0.000 0.858 252 L CB -0.464 41.520 42.059 -0.126 0.000 0.969 252 L HN 0.271 nan 8.230 nan 0.000 0.451 253 Q N 0.274 120.028 119.800 -0.077 0.000 2.470 253 Q HA -0.166 4.174 4.340 0.001 0.000 0.294 253 Q C -0.286 175.627 176.000 -0.145 0.000 1.356 253 Q CA 0.127 55.892 55.803 -0.062 0.000 0.805 253 Q CB -1.381 27.337 28.738 -0.034 0.000 1.157 253 Q HN 0.276 nan 8.270 nan 0.000 0.431 254 L N 1.086 122.112 121.223 -0.328 0.000 2.529 254 L HA -0.029 4.312 4.340 0.001 0.000 0.287 254 L C 1.151 177.766 176.870 -0.425 0.000 1.241 254 L CA 1.429 55.881 54.840 -0.647 0.000 0.857 254 L CB 0.284 41.332 42.059 -1.685 0.000 1.113 254 L HN 0.404 nan 8.230 nan 0.000 0.504 255 Q N 1.627 121.240 119.800 -0.312 0.000 2.215 255 Q HA 0.149 4.489 4.340 0.001 0.000 0.256 255 Q C 0.703 176.658 176.000 -0.075 0.000 0.972 255 Q CA -0.632 55.111 55.803 -0.100 0.000 0.889 255 Q CB 1.663 30.381 28.738 -0.032 0.000 1.281 255 Q HN 0.527 nan 8.270 nan 0.000 0.456 256 E N 1.644 121.885 120.200 0.069 0.000 2.055 256 E HA -0.250 4.100 4.350 0.001 0.000 0.209 256 E C -0.811 175.761 176.600 -0.047 0.000 1.036 256 E CA 2.069 58.529 56.400 0.101 0.000 0.849 256 E CB -0.637 29.138 29.700 0.125 0.000 0.767 256 E HN 0.500 nan 8.360 nan 0.000 0.461 257 P HA -0.173 nan 4.420 nan 0.000 0.218 257 P C 0.658 177.719 177.300 -0.399 0.000 1.148 257 P CA 1.536 64.488 63.100 -0.248 0.000 0.822 257 P CB -0.131 31.406 31.700 -0.272 0.000 0.784 258 E N -1.481 118.411 120.200 -0.514 0.000 2.204 258 E HA -0.175 4.175 4.350 0.001 0.000 0.194 258 E C 1.997 178.399 176.600 -0.331 0.000 0.989 258 E CA 0.943 57.064 56.400 -0.464 0.000 0.824 258 E CB -0.400 29.028 29.700 -0.453 0.000 0.756 258 E HN 0.333 nan 8.360 nan 0.000 0.477 259 Y N 0.384 120.547 120.300 -0.229 0.000 2.153 259 Y HA -0.157 4.393 4.550 0.001 0.000 0.289 259 Y C 2.426 178.172 175.900 -0.257 0.000 1.119 259 Y CA 0.470 58.441 58.100 -0.215 0.000 1.116 259 Y CB -0.695 37.635 38.460 -0.216 0.000 1.004 259 Y HN -0.179 nan 8.280 nan 0.000 0.501 260 V N 0.505 120.317 119.914 -0.170 0.000 2.317 260 V HA -0.349 3.772 4.120 0.001 0.000 0.251 260 V C 2.297 178.338 176.094 -0.088 0.000 1.065 260 V CA 1.947 64.103 62.300 -0.239 0.000 1.049 260 V CB -0.934 30.757 31.823 -0.221 0.000 0.651 260 V HN 0.384 nan 8.190 nan 0.000 0.450 261 L N -1.069 120.109 121.223 -0.074 0.000 2.109 261 L HA -0.101 4.239 4.340 0.001 0.000 0.207 261 L C 2.430 179.295 176.870 -0.009 0.000 1.086 261 L CA 0.786 55.618 54.840 -0.014 0.000 0.760 261 L CB -0.579 41.466 42.059 -0.023 0.000 0.910 261 L HN 0.355 nan 8.230 nan 0.000 0.437 262 L N 0.848 122.044 121.223 -0.046 0.000 2.042 262 L HA -0.140 4.201 4.340 0.001 0.000 0.210 262 L C 2.564 179.421 176.870 -0.021 0.000 1.076 262 L CA 2.126 56.943 54.840 -0.038 0.000 0.749 262 L CB -0.905 41.125 42.059 -0.048 0.000 0.893 262 L HN 0.136 nan 8.230 nan 0.000 0.432 263 A N -0.750 122.048 122.820 -0.036 0.000 2.014 263 A HA 0.064 4.385 4.320 0.001 0.000 0.218 263 A C 2.431 179.985 177.584 -0.050 0.000 1.163 263 A CA 1.330 53.334 52.037 -0.057 0.000 0.652 263 A CB -0.909 18.016 19.000 -0.125 0.000 0.808 263 A HN 0.573 nan 8.150 nan 0.000 0.449 264 A N -0.132 122.680 122.820 -0.014 0.000 1.902 264 A HA -0.137 4.183 4.320 0.001 0.000 0.217 264 A C 2.208 179.804 177.584 0.021 0.000 1.181 264 A CA 1.800 53.827 52.037 -0.016 0.000 0.623 264 A CB -0.515 18.547 19.000 0.105 0.000 0.818 264 A HN 0.538 nan 8.150 nan 0.000 0.443 265 M N -0.734 118.910 119.600 0.074 0.000 2.254 265 M HA -0.044 4.436 4.480 0.001 0.000 0.265 265 M C 2.505 178.846 176.300 0.069 0.000 1.066 265 M CA 1.080 56.447 55.300 0.111 0.000 1.123 265 M CB -0.386 32.255 32.600 0.069 0.000 1.388 265 M HN 0.470 nan 8.290 nan 0.000 0.425 266 A N 0.904 123.731 122.820 0.012 0.000 1.858 266 A HA -0.178 4.143 4.320 0.001 0.000 0.216 266 A C 2.118 179.700 177.584 -0.003 0.000 1.190 266 A CA 1.560 53.596 52.037 -0.002 0.000 0.617 266 A CB -0.903 18.082 19.000 -0.026 0.000 0.827 266 A HN 0.440 nan 8.150 nan 0.000 0.443 267 L N -0.847 120.331 121.223 -0.075 0.000 1.989 267 L HA -0.019 4.322 4.340 0.001 0.000 0.211 267 L C 0.913 177.791 176.870 0.012 0.000 1.071 267 L CA 1.560 56.310 54.840 -0.150 0.000 0.749 267 L CB -0.647 41.141 42.059 -0.452 0.000 0.890 267 L HN 0.347 nan 8.230 nan 0.000 0.431 268 F N 1.109 121.121 119.950 0.104 0.000 2.652 268 F HA 0.211 4.739 4.527 0.001 0.000 0.352 268 F C 0.374 176.219 175.800 0.074 0.000 1.259 268 F CA -0.724 57.342 58.000 0.110 0.000 1.249 268 F CB -0.212 38.849 39.000 0.101 0.000 1.628 268 F HN -0.028 nan 8.300 nan 0.000 0.654 269 S N 3.807 119.658 115.700 0.251 0.000 2.640 269 S HA 0.198 4.668 4.470 0.001 0.000 0.320 269 S C -1.477 173.193 174.600 0.117 0.000 1.097 269 S CA -1.119 57.169 58.200 0.146 0.000 1.092 269 S CB 1.632 64.892 63.200 0.100 0.000 0.988 269 S HN 0.302 nan 8.310 nan 0.000 0.470 270 P HA -0.109 nan 4.420 nan 0.000 0.221 270 P C 0.714 178.039 177.300 0.043 0.000 1.150 270 P CA 1.030 64.163 63.100 0.054 0.000 0.800 270 P CB 0.083 31.804 31.700 0.034 0.000 0.787 271 D N -0.973 119.452 120.400 0.043 0.000 2.349 271 D HA -0.061 4.580 4.640 0.001 0.000 0.224 271 D C 0.440 176.760 176.300 0.033 0.000 1.029 271 D CA 0.055 54.074 54.000 0.032 0.000 0.879 271 D CB -0.355 40.461 40.800 0.026 0.000 0.906 271 D HN -0.038 nan 8.370 nan 0.000 0.528 272 R N 2.680 123.207 120.500 0.044 0.000 2.458 272 R HA 0.133 4.473 4.340 0.001 0.000 0.303 272 R C -1.993 174.327 176.300 0.034 0.000 1.013 272 R CA -1.433 54.693 56.100 0.043 0.000 1.026 272 R CB -0.654 29.683 30.300 0.060 0.000 0.948 272 R HN 0.258 nan 8.270 nan 0.000 0.417 273 P HA -0.051 nan 4.420 nan 0.000 0.261 273 P C 0.568 177.880 177.300 0.021 0.000 1.183 273 P CA 0.670 63.783 63.100 0.020 0.000 0.761 273 P CB 0.536 32.247 31.700 0.017 0.000 0.785 274 G N 1.603 110.412 108.800 0.015 0.000 2.184 274 G HA2 -0.166 3.794 3.960 0.001 0.000 0.206 274 G HA3 -0.166 3.794 3.960 0.001 0.000 0.206 274 G C -0.037 174.868 174.900 0.008 0.000 0.995 274 G CA -0.041 45.066 45.100 0.012 0.000 0.651 274 G HN 0.716 nan 8.290 nan 0.000 0.511 275 V N -0.075 119.846 119.914 0.010 0.000 2.607 275 V HA 0.827 4.948 4.120 0.001 0.000 0.289 275 V C 1.185 177.275 176.094 -0.006 0.000 1.053 275 V CA 0.944 63.246 62.300 0.003 0.000 0.996 275 V CB 1.138 32.968 31.823 0.012 0.000 0.995 275 V HN 0.808 nan 8.190 nan 0.000 0.476 276 T N 0.368 114.912 114.554 -0.016 0.000 3.111 276 T HA 0.096 4.447 4.350 0.001 0.000 0.236 276 T C 0.901 175.587 174.700 -0.022 0.000 0.984 276 T CA 0.040 62.130 62.100 -0.018 0.000 1.195 276 T CB -0.158 68.697 68.868 -0.021 0.000 0.929 276 T HN 0.599 nan 8.240 nan 0.000 0.431 277 Q N 1.919 121.700 119.800 -0.032 0.000 3.254 277 Q HA 0.306 4.646 4.340 0.001 0.000 0.315 277 Q C 1.306 177.285 176.000 -0.035 0.000 1.405 277 Q CA -0.155 55.626 55.803 -0.037 0.000 0.966 277 Q CB 0.131 28.839 28.738 -0.051 0.000 1.706 277 Q HN 0.512 nan 8.270 nan 0.000 0.525 278 R N 0.950 121.436 120.500 -0.023 0.000 2.091 278 R HA -0.179 4.161 4.340 0.001 0.000 0.238 278 R C 0.240 176.528 176.300 -0.021 0.000 1.136 278 R CA 1.841 57.932 56.100 -0.015 0.000 0.959 278 R CB 0.430 30.726 30.300 -0.007 0.000 0.856 278 R HN 0.310 nan 8.270 nan 0.000 0.437 279 D N -0.250 120.135 120.400 -0.024 0.000 2.149 279 D HA -0.146 4.494 4.640 0.001 0.000 0.201 279 D C 1.698 177.973 176.300 -0.042 0.000 0.972 279 D CA 0.927 54.911 54.000 -0.027 0.000 0.835 279 D CB -0.089 40.697 40.800 -0.023 0.000 0.966 279 D HN 0.351 nan 8.370 nan 0.000 0.476 280 E N 0.313 120.482 120.200 -0.051 0.000 2.153 280 E HA -0.157 4.194 4.350 0.001 0.000 0.194 280 E C 1.862 178.399 176.600 -0.106 0.000 0.988 280 E CA 0.707 57.064 56.400 -0.072 0.000 0.811 280 E CB -0.020 29.637 29.700 -0.071 0.000 0.746 280 E HN 0.321 nan 8.360 nan 0.000 0.466 281 I N 0.616 121.131 120.570 -0.092 0.000 2.617 281 I HA -0.151 4.020 4.170 0.001 0.000 0.256 281 I C 1.857 177.922 176.117 -0.087 0.000 1.167 281 I CA 0.790 62.024 61.300 -0.110 0.000 1.469 281 I CB -0.044 37.936 38.000 -0.034 0.000 1.098 281 I HN 0.078 nan 8.210 nan 0.000 0.436 282 D N 0.390 120.760 120.400 -0.051 0.000 2.224 282 D HA -0.163 4.477 4.640 0.001 0.000 0.205 282 D C 2.198 178.472 176.300 -0.043 0.000 0.965 282 D CA 1.051 55.035 54.000 -0.028 0.000 0.852 282 D CB 0.273 41.064 40.800 -0.014 0.000 0.947 282 D HN 0.308 nan 8.370 nan 0.000 0.494 283 Q N -0.371 119.386 119.800 -0.071 0.000 1.994 283 Q HA -0.059 4.281 4.340 0.001 0.000 0.198 283 Q C 2.399 178.336 176.000 -0.105 0.000 0.976 283 Q CA 0.903 56.662 55.803 -0.073 0.000 0.828 283 Q CB -0.089 28.603 28.738 -0.077 0.000 0.894 283 Q HN 0.348 nan 8.270 nan 0.000 0.432 284 L N 0.828 121.928 121.223 -0.205 0.000 2.079 284 L HA -0.251 4.089 4.340 0.001 0.000 0.210 284 L C 2.720 179.465 176.870 -0.208 0.000 1.081 284 L CA 1.225 55.864 54.840 -0.335 0.000 0.752 284 L CB -0.681 40.901 42.059 -0.796 0.000 0.896 284 L HN 0.370 nan 8.230 nan 0.000 0.433 285 Q N 0.908 120.636 119.800 -0.119 0.000 1.956 285 Q HA -0.313 4.028 4.340 0.001 0.000 0.208 285 Q C 2.166 178.205 176.000 0.066 0.000 0.998 285 Q CA 2.283 58.111 55.803 0.040 0.000 0.855 285 Q CB -0.179 28.591 28.738 0.054 0.000 0.928 285 Q HN 0.489 nan 8.270 nan 0.000 0.418 286 E N 0.051 120.275 120.200 0.039 0.000 2.171 286 E HA -0.263 4.088 4.350 0.001 0.000 0.197 286 E C 1.900 178.534 176.600 0.056 0.000 0.997 286 E CA 1.334 57.766 56.400 0.053 0.000 0.810 286 E CB -0.043 29.674 29.700 0.029 0.000 0.738 286 E HN 0.452 nan 8.360 nan 0.000 0.467 287 E N -0.397 119.822 120.200 0.033 0.000 2.097 287 E HA -0.254 4.096 4.350 0.001 0.000 0.196 287 E C 1.844 178.494 176.600 0.083 0.000 1.000 287 E CA 1.575 57.999 56.400 0.040 0.000 0.804 287 E CB 0.086 29.793 29.700 0.012 0.000 0.740 287 E HN 0.216 nan 8.360 nan 0.000 0.454 288 M N 0.495 120.167 119.600 0.119 0.000 2.064 288 M HA -0.050 4.430 4.480 0.001 0.000 0.260 288 M C 2.570 178.970 176.300 0.167 0.000 1.073 288 M CA 1.572 56.966 55.300 0.157 0.000 1.124 288 M CB -1.605 31.119 32.600 0.208 0.000 1.326 288 M HN 0.237 nan 8.290 nan 0.000 0.410 289 A N 1.025 123.958 122.820 0.189 0.000 1.909 289 A HA -0.219 4.101 4.320 0.001 0.000 0.221 289 A C 2.372 180.087 177.584 0.218 0.000 1.223 289 A CA 2.124 54.339 52.037 0.296 0.000 0.658 289 A CB -1.266 17.899 19.000 0.276 0.000 0.831 289 A HN 0.516 nan 8.150 nan 0.000 0.462 290 L N -1.376 119.908 121.223 0.101 0.000 2.027 290 L HA -0.127 4.214 4.340 0.001 0.000 0.206 290 L C 2.675 179.580 176.870 0.059 0.000 1.074 290 L CA 1.739 56.599 54.840 0.033 0.000 0.745 290 L CB -1.159 40.912 42.059 0.021 0.000 0.898 290 L HN 0.340 nan 8.230 nan 0.000 0.433 291 T N 0.322 114.929 114.554 0.089 0.000 2.946 291 T HA -0.162 4.189 4.350 0.001 0.000 0.271 291 T C 1.781 176.565 174.700 0.140 0.000 1.104 291 T CA 1.095 63.258 62.100 0.105 0.000 1.114 291 T CB -0.082 68.851 68.868 0.108 0.000 0.867 291 T HN 0.237 nan 8.240 nan 0.000 0.513 292 L N -0.156 121.160 121.223 0.156 0.000 2.408 292 L HA 0.147 4.488 4.340 0.001 0.000 0.215 292 L C 2.399 179.392 176.870 0.205 0.000 1.081 292 L CA 0.561 55.513 54.840 0.186 0.000 0.840 292 L CB -0.052 42.133 42.059 0.210 0.000 1.002 292 L HN 0.149 nan 8.230 nan 0.000 0.468 293 Q N -0.786 119.081 119.800 0.112 0.000 2.297 293 Q HA -0.109 4.232 4.340 0.001 0.000 0.204 293 Q C 2.100 178.109 176.000 0.016 0.000 0.962 293 Q CA 1.573 57.354 55.803 -0.036 0.000 0.879 293 Q CB 0.172 28.760 28.738 -0.251 0.000 0.947 293 Q HN 0.515 nan 8.270 nan 0.000 0.462 294 S N 0.111 115.844 115.700 0.056 0.000 2.336 294 S HA -0.139 4.331 4.470 0.001 0.000 0.216 294 S C 1.622 176.264 174.600 0.071 0.000 1.032 294 S CA 0.684 58.911 58.200 0.045 0.000 0.973 294 S CB -0.556 62.674 63.200 0.049 0.000 0.888 294 S HN 0.374 nan 8.310 nan 0.000 0.455 295 Y N 2.285 122.594 120.300 0.014 0.000 2.256 295 Y HA -0.065 4.485 4.550 0.001 0.000 0.288 295 Y C 1.927 177.830 175.900 0.006 0.000 1.155 295 Y CA 0.577 58.684 58.100 0.012 0.000 1.203 295 Y CB -0.431 38.041 38.460 0.019 0.000 0.980 295 Y HN 0.189 nan 8.280 nan 0.000 0.530 296 I N -0.420 120.288 120.570 0.230 0.000 2.163 296 I HA -0.308 3.862 4.170 0.001 0.000 0.240 296 I C 2.226 178.382 176.117 0.066 0.000 1.081 296 I CA 1.374 62.764 61.300 0.151 0.000 1.353 296 I CB -0.392 37.690 38.000 0.138 0.000 1.054 296 I HN 0.101 nan 8.210 nan 0.000 0.407 297 K N 0.799 121.215 120.400 0.027 0.000 2.097 297 K HA -0.093 4.227 4.320 0.001 0.000 0.206 297 K C 1.541 178.122 176.600 -0.032 0.000 1.049 297 K CA 1.177 57.457 56.287 -0.013 0.000 0.933 297 K CB -0.884 31.601 32.500 -0.025 0.000 0.717 297 K HN 0.352 nan 8.250 nan 0.000 0.442 298 G N 3.498 112.266 108.800 -0.054 0.000 3.452 298 G HA2 -0.016 3.945 3.960 0.001 0.000 0.258 298 G HA3 -0.016 3.945 3.960 0.001 0.000 0.258 298 G C 0.044 174.865 174.900 -0.131 0.000 1.305 298 G CA -0.384 44.651 45.100 -0.107 0.000 1.514 298 G HN 0.398 nan 8.290 nan 0.000 0.593 299 Q N -0.760 119.006 119.800 -0.057 0.000 2.332 299 Q HA 0.226 4.567 4.340 0.001 0.000 0.263 299 Q C 0.768 176.744 176.000 -0.041 0.000 0.979 299 Q CA -0.270 55.518 55.803 -0.024 0.000 0.885 299 Q CB 1.257 30.000 28.738 0.009 0.000 1.218 299 Q HN 0.389 nan 8.270 nan 0.000 0.405 300 Q N 1.420 121.201 119.800 -0.031 0.000 1.993 300 Q HA -0.044 4.297 4.340 0.001 0.000 0.202 300 Q C 0.154 176.144 176.000 -0.017 0.000 0.984 300 Q CA 1.136 56.922 55.803 -0.028 0.000 0.837 300 Q CB 0.203 28.934 28.738 -0.011 0.000 0.902 300 Q HN 0.510 nan 8.270 nan 0.000 0.423 301 R N 0.684 121.181 120.500 -0.006 0.000 2.589 301 R HA 0.278 4.619 4.340 0.001 0.000 0.293 301 R C 0.017 176.311 176.300 -0.010 0.000 0.963 301 R CA -0.398 55.698 56.100 -0.007 0.000 0.905 301 R CB 1.141 31.441 30.300 -0.002 0.000 1.144 301 R HN 0.084 nan 8.270 nan 0.000 0.459 302 R N 3.319 123.810 120.500 -0.015 0.000 2.978 302 R HA 0.139 4.480 4.340 0.001 0.000 0.298 302 R C -1.679 174.610 176.300 -0.019 0.000 1.296 302 R CA -0.977 55.111 56.100 -0.020 0.000 1.181 302 R CB 0.150 30.434 30.300 -0.026 0.000 1.348 302 R HN 0.357 nan 8.270 nan 0.000 0.585 303 P HA 0.115 nan 4.420 nan 0.000 0.220 303 P C -0.962 176.329 177.300 -0.015 0.000 1.793 303 P CA 0.011 63.103 63.100 -0.013 0.000 0.917 303 P CB -0.187 31.508 31.700 -0.008 0.000 1.755 304 R N -1.873 118.615 120.500 -0.020 0.000 2.741 304 R HA 0.344 4.684 4.340 0.001 0.000 0.274 304 R C -1.037 175.246 176.300 -0.029 0.000 1.029 304 R CA -0.905 55.181 56.100 -0.022 0.000 0.880 304 R CB -0.039 30.247 30.300 -0.024 0.000 1.264 304 R HN -0.234 nan 8.270 nan 0.000 0.465 305 D N 0.419 120.804 120.400 -0.025 0.000 2.261 305 D HA -0.109 4.532 4.640 0.001 0.000 0.233 305 D C 0.992 177.250 176.300 -0.070 0.000 1.348 305 D CA 0.800 54.782 54.000 -0.030 0.000 0.886 305 D CB 0.649 41.452 40.800 0.004 0.000 1.227 305 D HN 0.588 nan 8.370 nan 0.000 0.498 306 R N -0.576 119.845 120.500 -0.132 0.000 2.119 306 R HA 0.078 4.418 4.340 0.001 0.000 0.202 306 R C 1.080 177.222 176.300 -0.263 0.000 1.114 306 R CA 0.035 55.965 56.100 -0.284 0.000 1.089 306 R CB -0.388 29.599 30.300 -0.522 0.000 1.000 306 R HN 0.150 nan 8.270 nan 0.000 0.487 307 F N 2.330 122.293 119.950 0.022 0.000 2.666 307 F HA 0.191 4.719 4.527 0.001 0.000 0.362 307 F C 1.165 176.989 175.800 0.040 0.000 1.190 307 F CA -0.805 57.220 58.000 0.040 0.000 1.328 307 F CB 0.287 39.308 39.000 0.034 0.000 1.682 307 F HN 0.027 nan 8.300 nan 0.000 0.623 308 L N 0.446 121.764 121.223 0.158 0.000 2.027 308 L HA -0.198 4.142 4.340 0.001 0.000 0.206 308 L C 2.321 179.262 176.870 0.118 0.000 1.074 308 L CA 1.775 56.672 54.840 0.095 0.000 0.745 308 L CB -0.903 41.185 42.059 0.048 0.000 0.898 308 L HN 0.464 nan 8.230 nan 0.000 0.433 309 Y N -0.243 120.091 120.300 0.057 0.000 2.145 309 Y HA -0.245 4.305 4.550 0.001 0.000 0.286 309 Y C 2.347 178.278 175.900 0.051 0.000 1.145 309 Y CA 1.790 59.917 58.100 0.046 0.000 1.148 309 Y CB -0.410 38.086 38.460 0.059 0.000 0.981 309 Y HN 0.217 nan 8.280 nan 0.000 0.507 310 A N 0.993 124.000 122.820 0.312 0.000 1.859 310 A HA -0.318 4.002 4.320 0.001 0.000 0.218 310 A C 2.183 179.774 177.584 0.011 0.000 1.209 310 A CA 2.663 54.799 52.037 0.164 0.000 0.639 310 A CB -0.839 18.250 19.000 0.148 0.000 0.835 310 A HN 0.571 nan 8.150 nan 0.000 0.450 311 K N -0.325 120.095 120.400 0.032 0.000 2.074 311 K HA -0.098 4.223 4.320 0.001 0.000 0.209 311 K C 1.872 178.424 176.600 -0.080 0.000 1.048 311 K CA 1.461 57.735 56.287 -0.022 0.000 0.926 311 K CB -0.501 31.999 32.500 -0.000 0.000 0.713 311 K HN 0.484 nan 8.250 nan 0.000 0.444 312 L N 1.026 122.180 121.223 -0.116 0.000 2.127 312 L HA -0.190 4.150 4.340 0.001 0.000 0.211 312 L C 2.131 178.900 176.870 -0.169 0.000 1.089 312 L CA 1.050 55.792 54.840 -0.164 0.000 0.757 312 L CB -0.421 41.506 42.059 -0.220 0.000 0.899 312 L HN 0.250 nan 8.230 nan 0.000 0.434 313 L N -1.198 119.904 121.223 -0.203 0.000 2.492 313 L HA 0.012 4.352 4.340 0.001 0.000 0.223 313 L C 2.450 179.273 176.870 -0.079 0.000 1.132 313 L CA 0.694 55.440 54.840 -0.156 0.000 0.850 313 L CB -0.846 41.112 42.059 -0.169 0.000 0.966 313 L HN 0.257 nan 8.230 nan 0.000 0.454 314 G N 0.106 108.865 108.800 -0.069 0.000 2.430 314 G HA2 -0.060 3.900 3.960 0.001 0.000 0.216 314 G HA3 -0.060 3.900 3.960 0.001 0.000 0.216 314 G C 1.613 176.503 174.900 -0.018 0.000 1.146 314 G CA 0.074 45.147 45.100 -0.044 0.000 0.793 314 G HN 0.166 nan 8.290 nan 0.000 0.537 315 L N -0.290 120.926 121.223 -0.011 0.000 2.127 315 L HA 0.191 4.531 4.340 0.001 0.000 0.203 315 L C 2.730 179.682 176.870 0.138 0.000 1.080 315 L CA 0.352 55.259 54.840 0.111 0.000 0.768 315 L CB -0.346 41.720 42.059 0.012 0.000 0.924 315 L HN 0.148 nan 8.230 nan 0.000 0.444 316 L N -0.113 121.128 121.223 0.030 0.000 2.265 316 L HA -0.157 4.184 4.340 0.001 0.000 0.215 316 L C 2.709 179.567 176.870 -0.020 0.000 1.117 316 L CA 0.848 55.687 54.840 -0.001 0.000 0.782 316 L CB -0.410 41.627 42.059 -0.036 0.000 0.914 316 L HN 0.227 nan 8.230 nan 0.000 0.441 317 A N -0.794 122.015 122.820 -0.018 0.000 1.930 317 A HA -0.120 4.201 4.320 0.001 0.000 0.215 317 A C 2.189 179.752 177.584 -0.034 0.000 1.176 317 A CA 0.976 52.999 52.037 -0.023 0.000 0.632 317 A CB -0.168 18.820 19.000 -0.021 0.000 0.819 317 A HN 0.261 nan 8.150 nan 0.000 0.445 318 E N 0.120 120.304 120.200 -0.027 0.000 2.107 318 E HA -0.049 4.302 4.350 0.001 0.000 0.191 318 E C 1.895 178.357 176.600 -0.230 0.000 0.982 318 E CA 0.560 56.917 56.400 -0.073 0.000 0.809 318 E CB -0.346 29.371 29.700 0.029 0.000 0.756 318 E HN 0.635 nan 8.360 nan 0.000 0.459 319 L N 0.589 121.652 121.223 -0.267 0.000 2.353 319 L HA -0.129 4.212 4.340 0.001 0.000 0.220 319 L C 2.409 179.172 176.870 -0.177 0.000 1.133 319 L CA 0.764 55.385 54.840 -0.364 0.000 0.798 319 L CB -0.053 41.865 42.059 -0.235 0.000 0.922 319 L HN 0.036 nan 8.230 nan 0.000 0.445 320 R N -1.734 118.703 120.500 -0.104 0.000 2.090 320 R HA 0.004 4.344 4.340 0.001 0.000 0.219 320 R C 2.370 178.648 176.300 -0.037 0.000 1.100 320 R CA 0.916 56.987 56.100 -0.048 0.000 0.991 320 R CB -0.387 29.897 30.300 -0.027 0.000 0.893 320 R HN 0.092 nan 8.270 nan 0.000 0.443 321 S N 0.937 116.607 115.700 -0.050 0.000 2.442 321 S HA -0.015 4.455 4.470 0.001 0.000 0.236 321 S C 1.826 176.420 174.600 -0.011 0.000 1.007 321 S CA 0.865 59.050 58.200 -0.025 0.000 0.965 321 S CB -0.017 63.166 63.200 -0.029 0.000 0.773 321 S HN 0.190 nan 8.310 nan 0.000 0.504 322 I N 0.910 121.438 120.570 -0.068 0.000 2.429 322 I HA -0.044 4.127 4.170 0.001 0.000 0.247 322 I C 2.324 178.483 176.117 0.070 0.000 1.099 322 I CA 0.477 61.754 61.300 -0.039 0.000 1.422 322 I CB -0.296 37.505 38.000 -0.331 0.000 1.112 322 I HN 0.245 nan 8.210 nan 0.000 0.430 323 N N 1.076 119.790 118.700 0.024 0.000 2.348 323 N HA -0.238 4.502 4.740 0.001 0.000 0.185 323 N C 1.611 177.204 175.510 0.139 0.000 1.019 323 N CA 1.425 54.532 53.050 0.095 0.000 0.880 323 N CB 0.123 38.633 38.487 0.039 0.000 0.965 323 N HN 0.329 nan 8.380 nan 0.000 0.437 324 E N 0.527 120.777 120.200 0.083 0.000 2.005 324 E HA 0.074 4.424 4.350 0.001 0.000 0.191 324 E C 1.891 178.531 176.600 0.066 0.000 0.987 324 E CA 1.513 57.952 56.400 0.064 0.000 0.814 324 E CB -0.666 29.053 29.700 0.031 0.000 0.772 324 E HN 0.255 nan 8.360 nan 0.000 0.453 325 A N 0.003 122.859 122.820 0.060 0.000 1.958 325 A HA -0.254 4.066 4.320 0.001 0.000 0.221 325 A C 2.268 179.738 177.584 -0.190 0.000 1.178 325 A CA 2.024 54.060 52.037 -0.002 0.000 0.642 325 A CB -1.257 17.788 19.000 0.074 0.000 0.816 325 A HN 0.602 nan 8.150 nan 0.000 0.453 326 Y N 0.769 120.934 120.300 -0.226 0.000 2.053 326 Y HA -0.171 4.379 4.550 0.001 0.000 0.277 326 Y C 2.470 178.298 175.900 -0.121 0.000 1.159 326 Y CA 1.792 59.737 58.100 -0.258 0.000 1.125 326 Y CB -1.072 37.418 38.460 0.051 0.000 0.969 326 Y HN 0.217 nan 8.280 nan 0.000 0.492 327 G N -0.665 108.047 108.800 -0.147 0.000 2.547 327 G HA2 -0.420 3.541 3.960 0.001 0.000 0.221 327 G HA3 -0.420 3.541 3.960 0.001 0.000 0.221 327 G C 1.620 176.416 174.900 -0.173 0.000 1.140 327 G CA 1.438 46.422 45.100 -0.193 0.000 0.760 327 G HN 0.622 nan 8.290 nan 0.000 0.583 328 Y N 1.321 121.491 120.300 -0.216 0.000 2.200 328 Y HA -0.093 4.458 4.550 0.001 0.000 0.290 328 Y C 2.939 178.732 175.900 -0.179 0.000 1.137 328 Y CA 1.926 59.922 58.100 -0.173 0.000 1.163 328 Y CB -0.364 38.002 38.460 -0.156 0.000 0.988 328 Y HN 0.225 nan 8.280 nan 0.000 0.518 329 Q N 0.546 120.028 119.800 -0.529 0.000 2.170 329 Q HA -0.146 4.194 4.340 0.001 0.000 0.203 329 Q C 2.258 178.055 176.000 -0.338 0.000 0.976 329 Q CA 1.868 57.374 55.803 -0.494 0.000 0.858 329 Q CB -0.640 27.927 28.738 -0.285 0.000 0.907 329 Q HN 0.844 nan 8.270 nan 0.000 0.433 330 I N -2.071 118.292 120.570 -0.345 0.000 3.550 330 I HA -0.075 4.095 4.170 0.001 0.000 0.295 330 I C 1.401 177.407 176.117 -0.185 0.000 1.291 330 I CA 0.413 61.567 61.300 -0.243 0.000 1.298 330 I CB 0.143 37.975 38.000 -0.279 0.000 1.026 330 I HN -0.067 nan 8.210 nan 0.000 0.491 331 Q N 0.155 119.832 119.800 -0.206 0.000 2.388 331 Q HA -0.026 4.314 4.340 0.001 0.000 0.204 331 Q C 1.900 177.827 176.000 -0.121 0.000 0.946 331 Q CA 0.978 56.712 55.803 -0.115 0.000 0.880 331 Q CB -0.694 28.029 28.738 -0.025 0.000 0.997 331 Q HN 0.687 nan 8.270 nan 0.000 0.552 332 H N 1.056 119.884 119.070 -0.403 0.000 2.252 332 H HA -0.079 4.477 4.556 0.001 0.000 0.292 332 H C 0.304 175.491 175.328 -0.235 0.000 1.082 332 H CA 0.794 56.623 56.048 -0.365 0.000 1.229 332 H CB -0.001 29.420 29.762 -0.569 0.000 1.353 332 H HN 0.080 nan 8.280 nan 0.000 0.488 333 I N 3.241 123.662 120.570 -0.249 0.000 2.664 333 I HA -0.096 4.075 4.170 0.001 0.000 0.284 333 I C 0.323 176.326 176.117 -0.191 0.000 1.154 333 I CA 0.374 61.509 61.300 -0.276 0.000 1.402 333 I CB 0.670 38.484 38.000 -0.310 0.000 1.395 333 I HN 0.393 nan 8.210 nan 0.000 0.545 334 Q N 4.848 124.543 119.800 -0.176 0.000 2.349 334 Q HA 0.097 4.437 4.340 0.001 0.000 0.287 334 Q C 1.395 177.344 176.000 -0.085 0.000 1.044 334 Q CA 0.609 56.342 55.803 -0.116 0.000 0.918 334 Q CB 0.381 29.056 28.738 -0.106 0.000 1.242 334 Q HN 0.983 nan 8.270 nan 0.000 0.405 335 G N 1.722 110.486 108.800 -0.060 0.000 2.219 335 G HA2 -0.318 3.642 3.960 0.001 0.000 0.271 335 G HA3 -0.318 3.642 3.960 0.001 0.000 0.271 335 G C 0.486 175.366 174.900 -0.034 0.000 0.991 335 G CA 0.793 45.869 45.100 -0.040 0.000 0.685 335 G HN 0.561 nan 8.290 nan 0.000 0.531 336 L N 0.846 122.040 121.223 -0.048 0.000 2.068 336 L HA 0.261 4.601 4.340 0.001 0.000 0.204 336 L C 2.716 179.581 176.870 -0.009 0.000 1.076 336 L CA 2.889 57.714 54.840 -0.024 0.000 0.753 336 L CB -1.024 40.996 42.059 -0.065 0.000 0.910 336 L HN 0.267 nan 8.230 nan 0.000 0.439 337 S N -0.445 115.235 115.700 -0.032 0.000 2.365 337 S HA -0.233 4.238 4.470 0.001 0.000 0.225 337 S C 2.170 176.760 174.600 -0.017 0.000 1.039 337 S CA 1.433 59.616 58.200 -0.027 0.000 1.033 337 S CB -0.552 62.625 63.200 -0.039 0.000 0.887 337 S HN 0.668 nan 8.310 nan 0.000 0.447 338 A N 0.854 123.663 122.820 -0.018 0.000 1.978 338 A HA -0.047 4.273 4.320 0.001 0.000 0.220 338 A C 2.132 179.710 177.584 -0.010 0.000 1.170 338 A CA 1.640 53.669 52.037 -0.013 0.000 0.636 338 A CB -0.575 18.417 19.000 -0.013 0.000 0.810 338 A HN 0.643 nan 8.150 nan 0.000 0.448 339 M N -0.792 118.802 119.600 -0.009 0.000 2.659 339 M HA 0.107 4.587 4.480 0.001 0.000 0.243 339 M C 0.157 176.439 176.300 -0.030 0.000 1.111 339 M CA 0.676 55.970 55.300 -0.010 0.000 1.070 339 M CB -0.115 32.487 32.600 0.004 0.000 1.525 339 M HN 0.645 nan 8.290 nan 0.000 0.517 340 M N -1.856 117.724 119.600 -0.032 0.000 2.291 340 M HA 0.326 4.806 4.480 0.001 0.000 0.202 340 M C -2.598 173.686 176.300 -0.027 0.000 0.985 340 M CA -1.343 53.928 55.300 -0.048 0.000 0.993 340 M CB 0.870 33.416 32.600 -0.089 0.000 2.723 340 M HN -0.291 nan 8.290 nan 0.000 0.402 341 P HA -0.188 nan 4.420 nan 0.000 0.218 341 P C 1.409 178.704 177.300 -0.008 0.000 1.148 341 P CA 1.092 64.186 63.100 -0.010 0.000 0.822 341 P CB 0.442 32.138 31.700 -0.007 0.000 0.784 342 L N -0.113 121.101 121.223 -0.016 0.000 1.976 342 L HA -0.123 4.217 4.340 0.001 0.000 0.209 342 L C 2.493 179.361 176.870 -0.004 0.000 1.071 342 L CA 1.844 56.675 54.840 -0.016 0.000 0.746 342 L CB -1.589 40.450 42.059 -0.033 0.000 0.890 342 L HN -0.167 nan 8.230 nan 0.000 0.432 343 L N -0.014 121.208 121.223 -0.002 0.000 2.187 343 L HA -0.241 4.099 4.340 0.001 0.000 0.213 343 L C 2.577 179.482 176.870 0.058 0.000 1.100 343 L CA 2.012 56.883 54.840 0.051 0.000 0.765 343 L CB -1.302 40.812 42.059 0.091 0.000 0.904 343 L HN 0.681 nan 8.230 nan 0.000 0.437 344 Q N -0.052 119.761 119.800 0.022 0.000 2.119 344 Q HA -0.193 4.147 4.340 0.001 0.000 0.201 344 Q C 1.732 177.741 176.000 0.015 0.000 0.972 344 Q CA 1.450 57.259 55.803 0.010 0.000 0.847 344 Q CB 0.151 28.888 28.738 -0.001 0.000 0.903 344 Q HN 0.537 nan 8.270 nan 0.000 0.433 345 E N 0.092 120.302 120.200 0.015 0.000 2.122 345 E HA -0.067 4.283 4.350 0.001 0.000 0.190 345 E C 2.058 178.673 176.600 0.025 0.000 0.977 345 E CA 0.334 56.743 56.400 0.016 0.000 0.820 345 E CB 0.214 29.921 29.700 0.011 0.000 0.770 345 E HN 0.390 nan 8.360 nan 0.000 0.462 346 I N 0.820 121.408 120.570 0.031 0.000 2.361 346 I HA -0.225 3.946 4.170 0.001 0.000 0.251 346 I C 1.905 178.056 176.117 0.056 0.000 1.133 346 I CA 1.012 62.335 61.300 0.040 0.000 1.413 346 I CB -0.718 37.304 38.000 0.037 0.000 1.073 346 I HN 0.198 nan 8.210 nan 0.000 0.424 347 C N 1.218 120.557 119.300 0.066 0.000 2.673 347 C HA 0.141 4.602 4.460 0.001 0.000 0.274 347 C C 1.890 176.902 174.990 0.035 0.000 1.276 347 C CA -0.428 58.628 59.018 0.064 0.000 1.701 347 C CB -1.644 26.135 27.740 0.065 0.000 1.836 347 C HN 0.543 nan 8.230 nan 0.000 0.596 348 S N 0.000 115.717 115.700 0.028 0.000 2.498 348 S HA 0.000 4.470 4.470 0.001 0.000 0.327 348 S CA 0.000 58.212 58.200 0.020 0.000 1.107 348 S CB 0.000 63.210 63.200 0.017 0.000 0.593 348 S HN 0.000 nan 8.310 nan 0.000 0.517