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 2agd_1_B DATA FIRST_RESID 126 DATA SEQUENCE SLPAcPEESP LLVGPMLIEF NMPVDLELVA KQNPNVKMGG RYAPRDcVSP DATA SEQUENCE HKVAIIIPFR NRQEHLKYWL YYLHPVLQRQ QLDYGIYVIN QAGDTIFNRA DATA SEQUENCE KLLNVGFQEA LKDYDYTcFV FSDVDLIPMN DHNAYRcFSQ PRHISVAMDK DATA SEQUENCE FGFSLPYVQY FGGVSALSKQ QFLTINGFPN NYWGWGGEDD DIFNRLVFRG DATA SEQUENCE MSISRPNAVV GTTRHIRHSR DKKNEPNPQR FDRIAHTKET MLSDGLNSLT DATA SEQUENCE YQVLDVQRYP LYTQITVDIG TPS 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 126 S HA 0.000 nan 4.470 nan 0.000 0.327 126 S C 0.000 174.592 174.600 -0.013 0.000 1.055 126 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 126 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 127 L N 5.036 126.250 121.223 -0.015 0.000 2.601 127 L HA 0.353 4.693 4.340 0.000 0.000 0.277 127 L C -1.880 174.981 176.870 -0.014 0.000 1.219 127 L CA -0.577 54.254 54.840 -0.015 0.000 0.915 127 L CB -0.378 41.669 42.059 -0.020 0.000 1.160 127 L HN 0.496 nan 8.230 nan 0.000 0.494 128 P HA 0.275 nan 4.420 nan 0.000 0.276 128 P C -1.210 176.083 177.300 -0.012 0.000 1.252 128 P CA -0.733 62.361 63.100 -0.010 0.000 0.802 128 P CB 0.853 32.549 31.700 -0.006 0.000 1.035 129 A N 0.963 123.774 122.820 -0.014 0.000 2.407 129 A HA 0.270 4.590 4.320 0.000 0.000 0.248 129 A C 0.597 178.175 177.584 -0.010 0.000 1.082 129 A CA -0.418 51.607 52.037 -0.019 0.000 0.785 129 A CB -0.475 18.509 19.000 -0.028 0.000 1.020 129 A HN 0.670 nan 8.150 nan 0.000 0.489 130 c N 2.869 121.466 118.600 -0.006 0.000 2.700 130 c HA 0.386 4.956 4.570 0.000 0.000 0.397 130 c C -1.444 172.651 174.090 0.009 0.000 1.301 130 c CA -0.525 55.812 56.329 0.013 0.000 2.219 130 c CB -0.481 42.050 42.510 0.035 0.000 2.699 130 c HN 0.761 nan 8.230 nan 0.000 0.669 131 P HA 0.057 nan 4.420 nan 0.000 0.270 131 P C 0.497 177.810 177.300 0.022 0.000 1.223 131 P CA 0.195 63.304 63.100 0.015 0.000 0.785 131 P CB 0.445 32.155 31.700 0.017 0.000 0.923 132 E N 0.781 120.991 120.200 0.017 0.000 2.070 132 E HA -0.222 4.128 4.350 0.000 0.000 0.197 132 E C 0.456 177.086 176.600 0.050 0.000 1.004 132 E CA 1.245 57.661 56.400 0.027 0.000 0.805 132 E CB 0.206 29.919 29.700 0.021 0.000 0.744 132 E HN 0.602 nan 8.360 nan 0.000 0.451 133 E N 0.134 120.352 120.200 0.030 0.000 2.199 133 E HA 0.199 4.549 4.350 0.000 0.000 0.269 133 E C -1.328 175.280 176.600 0.014 0.000 0.899 133 E CA -0.588 55.823 56.400 0.019 0.000 0.772 133 E CB 1.666 31.358 29.700 -0.014 0.000 1.155 133 E HN 0.047 nan 8.360 nan 0.000 0.408 134 S N 4.107 119.818 115.700 0.019 0.000 2.549 134 S HA 0.123 4.593 4.470 0.000 0.000 0.286 134 S C -1.451 173.151 174.600 0.003 0.000 1.314 134 S CA -1.014 57.200 58.200 0.024 0.000 1.062 134 S CB 0.769 63.992 63.200 0.037 0.000 0.865 134 S HN 0.547 nan 8.310 nan 0.000 0.498 135 P HA 0.120 nan 4.420 nan 0.000 0.255 135 P C 0.817 178.128 177.300 0.018 0.000 1.248 135 P CA 0.321 63.426 63.100 0.010 0.000 0.807 135 P CB 0.068 31.777 31.700 0.015 0.000 1.150 136 L N -0.897 120.340 121.223 0.024 0.000 2.558 136 L HA 0.132 4.472 4.340 0.000 0.000 0.225 136 L C 1.226 178.115 176.870 0.032 0.000 1.128 136 L CA -0.077 54.779 54.840 0.027 0.000 0.868 136 L CB -0.544 41.532 42.059 0.029 0.000 1.006 136 L HN -0.108 nan 8.230 nan 0.000 0.454 137 L N 0.598 121.848 121.223 0.044 0.000 2.456 137 L HA 0.018 4.358 4.340 0.000 0.000 0.272 137 L C 1.364 178.309 176.870 0.125 0.000 1.189 137 L CA -0.199 54.698 54.840 0.095 0.000 0.846 137 L CB 0.799 42.938 42.059 0.133 0.000 1.111 137 L HN -0.013 nan 8.230 nan 0.000 0.475 138 V N -0.890 119.078 119.914 0.091 0.000 3.643 138 V HA 0.501 4.621 4.120 0.000 0.000 0.280 138 V C 0.992 177.072 176.094 -0.023 0.000 1.351 138 V CA 0.474 62.799 62.300 0.041 0.000 1.073 138 V CB -0.379 31.442 31.823 -0.003 0.000 0.863 138 V HN 1.145 nan 8.190 nan 0.000 0.436 139 G N 1.114 109.857 108.800 -0.096 0.000 2.509 139 G HA2 -0.207 3.754 3.960 0.000 0.000 0.256 139 G HA3 -0.207 3.754 3.960 0.000 0.000 0.256 139 G C -2.578 172.176 174.900 -0.242 0.000 1.152 139 G CA -0.164 44.670 45.100 -0.445 0.000 0.951 139 G HN 0.567 nan 8.290 nan 0.000 0.559 140 P HA 0.407 nan 4.420 nan 0.000 0.264 140 P C 0.018 177.254 177.300 -0.107 0.000 1.193 140 P CA 0.830 63.846 63.100 -0.140 0.000 0.763 140 P CB 0.351 31.977 31.700 -0.124 0.000 0.810 141 M N 2.317 121.855 119.600 -0.103 0.000 2.644 141 M HA 0.417 4.897 4.480 0.000 0.000 0.304 141 M C -0.423 175.817 176.300 -0.101 0.000 1.215 141 M CA -0.959 54.288 55.300 -0.089 0.000 0.871 141 M CB 1.731 34.277 32.600 -0.090 0.000 1.740 141 M HN 0.023 nan 8.290 nan 0.000 0.464 142 L N 3.343 124.521 121.223 -0.074 0.000 2.260 142 L HA 0.460 4.800 4.340 0.000 0.000 0.289 142 L C -0.879 175.915 176.870 -0.127 0.000 1.057 142 L CA -0.583 54.206 54.840 -0.086 0.000 0.811 142 L CB 0.282 42.317 42.059 -0.040 0.000 1.184 142 L HN 0.448 nan 8.230 nan 0.000 0.429 143 I N 3.341 123.743 120.570 -0.279 0.000 2.362 143 I HA 0.446 4.616 4.170 0.000 0.000 0.289 143 I C -0.025 175.721 176.117 -0.618 0.000 0.994 143 I CA -0.310 60.636 61.300 -0.590 0.000 1.158 143 I CB 1.583 39.136 38.000 -0.745 0.000 1.315 143 I HN 0.691 nan 8.210 nan 0.000 0.451 144 E N 4.991 124.874 120.200 -0.528 0.000 2.340 144 E HA 0.463 4.813 4.350 0.000 0.000 0.273 144 E C -1.109 175.190 176.600 -0.503 0.000 0.891 144 E CA -0.429 55.676 56.400 -0.491 0.000 0.757 144 E CB 2.575 32.202 29.700 -0.121 0.000 1.231 144 E HN 0.413 nan 8.360 nan 0.000 0.439 145 F N 1.731 121.586 119.950 -0.159 0.000 2.850 145 F HA 0.164 4.691 4.527 0.000 0.000 0.329 145 F C 1.259 176.944 175.800 -0.191 0.000 1.182 145 F CA -0.479 57.229 58.000 -0.487 0.000 1.270 145 F CB 0.436 39.037 39.000 -0.665 0.000 0.979 145 F HN 0.290 nan 8.300 nan 0.000 0.506 146 N N 1.113 119.870 118.700 0.094 0.000 2.203 146 N HA 0.057 4.797 4.740 0.000 0.000 0.207 146 N C 0.086 175.679 175.510 0.137 0.000 1.130 146 N CA 0.050 53.166 53.050 0.111 0.000 0.861 146 N CB 0.373 38.892 38.487 0.054 0.000 1.005 146 N HN 0.208 nan 8.380 nan 0.000 0.507 147 M N -0.116 119.603 119.600 0.199 0.000 2.662 147 M HA 0.689 5.169 4.480 0.000 0.000 0.310 147 M C -3.092 173.288 176.300 0.132 0.000 1.204 147 M CA -1.882 53.494 55.300 0.126 0.000 0.891 147 M CB 1.070 33.702 32.600 0.053 0.000 1.732 147 M HN -0.279 nan 8.290 nan 0.000 0.467 148 P HA 0.453 nan 4.420 nan 0.000 0.274 148 P C -1.115 176.076 177.300 -0.182 0.000 1.237 148 P CA -0.343 62.722 63.100 -0.057 0.000 0.793 148 P CB 1.268 32.942 31.700 -0.043 0.000 0.977 149 V N 1.852 121.603 119.914 -0.272 0.000 2.588 149 V HA 0.275 4.396 4.120 0.000 0.000 0.304 149 V C -0.442 175.530 176.094 -0.204 0.000 1.042 149 V CA -0.331 61.767 62.300 -0.337 0.000 0.877 149 V CB 1.806 33.320 31.823 -0.515 0.000 0.996 149 V HN 0.600 nan 8.190 nan 0.000 0.425 150 D N 3.804 124.115 120.400 -0.149 0.000 2.440 150 D HA 0.368 5.009 4.640 0.000 0.000 0.239 150 D C 0.846 177.119 176.300 -0.045 0.000 1.084 150 D CA -0.383 53.568 54.000 -0.081 0.000 0.843 150 D CB 1.669 42.433 40.800 -0.060 0.000 1.097 150 D HN 0.390 nan 8.370 nan 0.000 0.531 151 L N 2.700 123.909 121.223 -0.024 0.000 2.265 151 L HA -0.109 4.232 4.340 0.000 0.000 0.215 151 L C 1.883 178.767 176.870 0.023 0.000 1.117 151 L CA 0.927 55.780 54.840 0.021 0.000 0.782 151 L CB -0.059 42.025 42.059 0.042 0.000 0.914 151 L HN 0.496 nan 8.230 nan 0.000 0.441 152 E N -0.221 119.982 120.200 0.006 0.000 2.106 152 E HA -0.197 4.153 4.350 0.000 0.000 0.192 152 E C 2.191 178.795 176.600 0.007 0.000 0.984 152 E CA 0.664 57.068 56.400 0.006 0.000 0.806 152 E CB 0.062 29.762 29.700 0.001 0.000 0.750 152 E HN 0.277 nan 8.360 nan 0.000 0.458 153 L N 0.774 122.000 121.223 0.004 0.000 2.072 153 L HA -0.109 4.232 4.340 0.000 0.000 0.205 153 L C 2.341 179.230 176.870 0.032 0.000 1.079 153 L CA 1.185 56.031 54.840 0.010 0.000 0.752 153 L CB -0.625 41.433 42.059 -0.000 0.000 0.906 153 L HN 0.055 nan 8.230 nan 0.000 0.436 154 V N 0.167 120.111 119.914 0.050 0.000 2.343 154 V HA -0.269 3.851 4.120 0.000 0.000 0.247 154 V C 2.843 178.954 176.094 0.029 0.000 1.051 154 V CA 1.540 63.892 62.300 0.087 0.000 1.036 154 V CB -1.062 30.843 31.823 0.136 0.000 0.654 154 V HN 0.497 nan 8.190 nan 0.000 0.451 155 A N -0.391 122.438 122.820 0.014 0.000 1.933 155 A HA -0.226 4.095 4.320 0.000 0.000 0.218 155 A C 2.289 179.862 177.584 -0.018 0.000 1.175 155 A CA 1.851 53.877 52.037 -0.019 0.000 0.628 155 A CB -0.425 18.570 19.000 -0.009 0.000 0.814 155 A HN 0.539 nan 8.150 nan 0.000 0.444 156 K N -0.462 119.935 120.400 -0.004 0.000 2.211 156 K HA -0.121 4.199 4.320 0.000 0.000 0.203 156 K C 1.920 178.517 176.600 -0.005 0.000 1.050 156 K CA 1.382 57.666 56.287 -0.004 0.000 0.945 156 K CB -0.113 32.388 32.500 0.001 0.000 0.732 156 K HN 0.632 nan 8.250 nan 0.000 0.451 157 Q N 0.020 119.819 119.800 -0.001 0.000 2.451 157 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 157 Q C 0.055 176.038 176.000 -0.030 0.000 0.947 157 Q CA 0.395 56.193 55.803 -0.007 0.000 0.937 157 Q CB 0.366 29.110 28.738 0.010 0.000 1.025 157 Q HN 0.213 nan 8.270 nan 0.000 0.511 158 N N 0.988 119.663 118.700 -0.040 0.000 2.723 158 N HA 0.116 4.856 4.740 0.000 0.000 0.290 158 N C -2.193 173.288 175.510 -0.048 0.000 1.882 158 N CA -0.830 52.182 53.050 -0.064 0.000 0.851 158 N CB 1.222 39.639 38.487 -0.116 0.000 1.234 158 N HN 0.098 nan 8.380 nan 0.000 0.491 159 P HA -0.105 nan 4.420 nan 0.000 0.219 159 P C 0.591 177.899 177.300 0.014 0.000 1.146 159 P CA 1.180 64.276 63.100 -0.006 0.000 0.808 159 P CB 0.452 32.153 31.700 0.000 0.000 0.779 160 N N -0.356 118.376 118.700 0.053 0.000 2.467 160 N HA 0.020 4.760 4.740 0.000 0.000 0.184 160 N C 0.339 175.955 175.510 0.176 0.000 1.106 160 N CA 0.218 53.346 53.050 0.131 0.000 0.892 160 N CB -0.005 38.643 38.487 0.268 0.000 0.969 160 N HN 0.101 nan 8.380 nan 0.000 0.454 161 V N 2.074 122.031 119.914 0.071 0.000 2.488 161 V HA 0.078 4.198 4.120 0.000 0.000 0.277 161 V C 0.529 176.604 176.094 -0.032 0.000 1.046 161 V CA -0.249 62.060 62.300 0.015 0.000 0.986 161 V CB 0.693 32.415 31.823 -0.169 0.000 0.989 161 V HN 0.025 nan 8.190 nan 0.000 0.475 162 K N 3.442 123.816 120.400 -0.043 0.000 2.109 162 K HA 0.522 4.843 4.320 0.000 0.000 0.243 162 K C 0.013 176.571 176.600 -0.070 0.000 1.006 162 K CA -0.945 55.304 56.287 -0.063 0.000 0.917 162 K CB 0.525 32.975 32.500 -0.083 0.000 1.081 162 K HN 0.569 nan 8.250 nan 0.000 0.468 163 M N 1.289 120.847 119.600 -0.071 0.000 2.240 163 M HA 0.039 4.519 4.480 0.000 0.000 0.346 163 M C 0.840 177.086 176.300 -0.090 0.000 1.236 163 M CA 1.725 56.978 55.300 -0.078 0.000 0.986 163 M CB -0.618 31.933 32.600 -0.081 0.000 1.786 163 M HN 0.821 nan 8.290 nan 0.000 0.457 164 G N 2.626 111.365 108.800 -0.101 0.000 2.176 164 G HA2 -0.082 3.878 3.960 0.000 0.000 0.253 164 G HA3 -0.082 3.878 3.960 0.000 0.000 0.253 164 G C 1.016 175.870 174.900 -0.077 0.000 0.979 164 G CA 0.420 45.447 45.100 -0.121 0.000 0.641 164 G HN 2.215 nan 8.290 nan 0.000 0.530 165 G N -0.916 107.881 108.800 -0.006 0.000 2.289 165 G HA2 -0.137 3.823 3.960 0.000 0.000 0.280 165 G HA3 -0.137 3.823 3.960 0.000 0.000 0.280 165 G C 0.109 175.040 174.900 0.050 0.000 1.089 165 G CA 0.801 45.973 45.100 0.121 0.000 0.939 165 G HN 0.860 nan 8.290 nan 0.000 0.499 166 R N -0.886 119.567 120.500 -0.078 0.000 2.589 166 R HA 0.755 5.095 4.340 0.000 0.000 0.293 166 R C -0.824 175.341 176.300 -0.225 0.000 0.963 166 R CA -0.818 55.170 56.100 -0.187 0.000 0.905 166 R CB 1.985 32.182 30.300 -0.171 0.000 1.144 166 R HN 0.508 nan 8.270 nan 0.000 0.459 167 Y N -0.355 119.601 120.300 -0.573 0.000 2.558 167 Y HA 0.571 5.121 4.550 0.000 0.000 0.333 167 Y C -1.922 173.803 175.900 -0.290 0.000 1.125 167 Y CA -0.622 57.216 58.100 -0.438 0.000 1.039 167 Y CB 2.097 40.266 38.460 -0.484 0.000 1.331 167 Y HN 0.765 nan 8.280 nan 0.000 0.456 168 A N 5.682 127.886 122.820 -1.026 0.000 2.547 168 A HA 0.729 5.049 4.320 0.000 0.000 0.297 168 A C -3.159 173.860 177.584 -0.942 0.000 1.056 168 A CA -1.742 49.906 52.037 -0.648 0.000 0.688 168 A CB 1.558 20.372 19.000 -0.309 0.000 1.282 168 A HN 0.418 nan 8.150 nan 0.000 0.400 169 P HA 0.100 nan 4.420 nan 0.000 0.267 169 P C 0.342 177.534 177.300 -0.180 0.000 1.200 169 P CA -0.061 62.917 63.100 -0.203 0.000 0.772 169 P CB 0.820 32.546 31.700 0.042 0.000 0.855 170 R N 2.106 122.539 120.500 -0.111 0.000 2.161 170 R HA -0.036 4.305 4.340 0.000 0.000 0.213 170 R C 0.565 176.842 176.300 -0.038 0.000 1.055 170 R CA 1.078 57.132 56.100 -0.078 0.000 0.996 170 R CB 0.104 30.378 30.300 -0.043 0.000 0.901 170 R HN 0.408 nan 8.270 nan 0.000 0.456 171 D N -0.317 120.076 120.400 -0.011 0.000 2.349 171 D HA 0.065 4.705 4.640 0.000 0.000 0.214 171 D C 0.382 176.681 176.300 -0.002 0.000 1.063 171 D CA 0.345 54.344 54.000 -0.002 0.000 0.847 171 D CB 0.536 41.343 40.800 0.013 0.000 0.933 171 D HN 0.291 nan 8.370 nan 0.000 0.513 172 c N -1.884 116.713 118.600 -0.004 0.000 3.312 172 c HA 0.590 5.160 4.570 0.000 0.000 0.332 172 c C -0.563 173.522 174.090 -0.008 0.000 1.340 172 c CA -1.098 55.230 56.329 -0.003 0.000 1.265 172 c CB 1.090 43.606 42.510 0.011 0.000 1.563 172 c HN -0.126 nan 8.230 nan 0.000 0.471 173 V N 2.466 122.373 119.914 -0.012 0.000 2.406 173 V HA 0.535 4.655 4.120 0.000 0.000 0.272 173 V C 0.701 176.786 176.094 -0.015 0.000 1.043 173 V CA 0.421 62.711 62.300 -0.016 0.000 0.915 173 V CB 1.339 33.148 31.823 -0.023 0.000 0.988 173 V HN 1.020 nan 8.190 nan 0.000 0.466 174 S N 6.622 122.323 115.700 0.002 0.000 2.537 174 S HA 0.388 4.859 4.470 0.000 0.000 0.275 174 S C -0.874 173.686 174.600 -0.067 0.000 1.272 174 S CA -1.164 57.037 58.200 0.001 0.000 1.050 174 S CB 1.230 64.490 63.200 0.099 0.000 0.961 174 S HN 0.726 nan 8.310 nan 0.000 0.496 175 P HA 0.071 nan 4.420 nan 0.000 0.245 175 P C -0.515 176.620 177.300 -0.275 0.000 1.206 175 P CA 0.335 63.270 63.100 -0.275 0.000 0.781 175 P CB 0.005 31.474 31.700 -0.385 0.000 0.994 176 H N 1.457 120.550 119.070 0.039 0.000 2.741 176 H HA 0.315 4.871 4.556 0.000 0.000 0.282 176 H C 0.145 175.540 175.328 0.112 0.000 1.122 176 H CA -0.265 55.815 56.048 0.054 0.000 1.293 176 H CB 0.592 30.384 29.762 0.051 0.000 1.415 176 H HN 0.083 nan 8.280 nan 0.000 0.472 177 K N 3.358 123.876 120.400 0.196 0.000 2.300 177 K HA 0.346 4.666 4.320 0.000 0.000 0.264 177 K C -0.575 176.192 176.600 0.278 0.000 1.083 177 K CA -0.461 55.974 56.287 0.247 0.000 0.958 177 K CB 1.298 33.860 32.500 0.104 0.000 1.318 177 K HN 0.202 nan 8.250 nan 0.000 0.448 178 V N 1.988 122.110 119.914 0.346 0.000 2.417 178 V HA 0.493 4.613 4.120 0.000 0.000 0.291 178 V C -0.084 176.001 176.094 -0.015 0.000 1.024 178 V CA -1.079 61.303 62.300 0.136 0.000 0.861 178 V CB 1.490 33.398 31.823 0.141 0.000 0.985 178 V HN 0.743 nan 8.190 nan 0.000 0.436 179 A N 6.163 128.630 122.820 -0.588 0.000 2.276 179 A HA 0.827 5.147 4.320 0.000 0.000 0.316 179 A C -0.502 176.913 177.584 -0.281 0.000 1.229 179 A CA -0.461 51.130 52.037 -0.744 0.000 0.851 179 A CB 0.314 18.515 19.000 -1.332 0.000 1.165 179 A HN 0.807 nan 8.150 nan 0.000 0.513 180 I N 4.156 124.730 120.570 0.008 0.000 2.312 180 I HA 0.269 4.439 4.170 0.000 0.000 0.290 180 I C -0.699 175.456 176.117 0.062 0.000 1.008 180 I CA -0.447 60.888 61.300 0.060 0.000 1.226 180 I CB 1.110 39.249 38.000 0.233 0.000 1.371 180 I HN 0.399 nan 8.210 nan 0.000 0.468 181 I N 7.768 128.323 120.570 -0.024 0.000 2.339 181 I HA 0.442 4.612 4.170 0.000 0.000 0.290 181 I C -0.049 176.110 176.117 0.071 0.000 0.994 181 I CA -0.579 60.752 61.300 0.051 0.000 1.191 181 I CB 1.378 39.423 38.000 0.075 0.000 1.343 181 I HN 0.424 nan 8.210 nan 0.000 0.458 182 I N 8.151 128.727 120.570 0.009 0.000 2.389 182 I HA 0.315 4.485 4.170 0.000 0.000 0.288 182 I C -2.296 173.887 176.117 0.109 0.000 0.999 182 I CA -1.870 59.412 61.300 -0.029 0.000 1.129 182 I CB 2.406 40.223 38.000 -0.305 0.000 1.288 182 I HN 0.279 nan 8.210 nan 0.000 0.444 183 P HA 0.231 nan 4.420 nan 0.000 0.276 183 P C -1.152 176.414 177.300 0.443 0.000 1.230 183 P CA 0.037 63.306 63.100 0.280 0.000 0.776 183 P CB 1.035 32.895 31.700 0.266 0.000 0.888 184 F N 2.838 122.962 119.950 0.289 0.000 2.641 184 F HA 0.620 5.147 4.527 0.000 0.000 0.308 184 F C -1.115 174.862 175.800 0.296 0.000 1.105 184 F CA -0.793 57.341 58.000 0.224 0.000 0.964 184 F CB 2.243 41.286 39.000 0.072 0.000 1.294 184 F HN 0.317 nan 8.300 nan 0.000 0.442 185 R N 4.408 124.635 120.500 -0.455 0.000 2.678 185 R HA 0.262 4.602 4.340 0.000 0.000 0.267 185 R C -1.164 174.703 176.300 -0.721 0.000 1.173 185 R CA -0.371 55.509 56.100 -0.367 0.000 1.061 185 R CB 0.846 31.184 30.300 0.063 0.000 1.262 185 R HN 0.944 nan 8.270 nan 0.000 0.427 186 N N 2.520 120.845 118.700 -0.626 0.000 2.727 186 N HA -0.189 4.551 4.740 0.000 0.000 0.249 186 N C -0.477 174.686 175.510 -0.578 0.000 1.048 186 N CA 0.528 53.314 53.050 -0.441 0.000 0.714 186 N CB -0.172 38.159 38.487 -0.261 0.000 0.959 186 N HN 0.509 nan 8.380 nan 0.000 0.544 187 R N 0.405 120.362 120.500 -0.906 0.000 2.698 187 R HA 0.115 4.455 4.340 0.000 0.000 0.422 187 R C 1.099 177.371 176.300 -0.047 0.000 1.073 187 R CA -0.203 55.563 56.100 -0.556 0.000 1.054 187 R CB 0.571 30.544 30.300 -0.545 0.000 1.373 187 R HN 0.308 nan 8.270 nan 0.000 0.593 188 Q N 1.552 121.406 119.800 0.091 0.000 2.096 188 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 188 Q C 1.748 177.802 176.000 0.089 0.000 0.982 188 Q CA 2.101 58.033 55.803 0.215 0.000 0.850 188 Q CB 0.123 28.946 28.738 0.142 0.000 0.901 188 Q HN 0.465 nan 8.270 nan 0.000 0.422 189 E N -1.379 118.827 120.200 0.010 0.000 2.077 189 E HA -0.244 4.106 4.350 0.000 0.000 0.193 189 E C 1.766 178.489 176.600 0.204 0.000 0.989 189 E CA 1.244 57.667 56.400 0.038 0.000 0.800 189 E CB -0.174 29.548 29.700 0.037 0.000 0.746 189 E HN 0.690 nan 8.360 nan 0.000 0.452 190 H N -0.457 118.683 119.070 0.117 0.000 2.357 190 H HA -0.121 4.435 4.556 0.000 0.000 0.301 190 H C 2.275 177.740 175.328 0.228 0.000 1.082 190 H CA 0.828 56.980 56.048 0.173 0.000 1.342 190 H CB 0.103 29.886 29.762 0.035 0.000 1.389 190 H HN 0.177 nan 8.280 nan 0.000 0.511 191 L N 1.810 123.215 121.223 0.304 0.000 2.079 191 L HA -0.179 4.161 4.340 0.000 0.000 0.210 191 L C 1.878 178.854 176.870 0.177 0.000 1.081 191 L CA 1.657 56.609 54.840 0.187 0.000 0.752 191 L CB -0.284 41.773 42.059 -0.003 0.000 0.896 191 L HN 0.062 nan 8.230 nan 0.000 0.433 192 K N -1.538 118.916 120.400 0.090 0.000 2.057 192 K HA -0.193 4.127 4.320 0.000 0.000 0.207 192 K C 2.112 178.751 176.600 0.066 0.000 1.049 192 K CA 1.970 58.259 56.287 0.003 0.000 0.931 192 K CB -0.434 31.971 32.500 -0.158 0.000 0.714 192 K HN 0.376 nan 8.250 nan 0.000 0.440 193 Y N -0.679 119.771 120.300 0.248 0.000 2.200 193 Y HA -0.250 4.300 4.550 0.000 0.000 0.290 193 Y C 2.375 178.543 175.900 0.445 0.000 1.137 193 Y CA 0.941 59.257 58.100 0.359 0.000 1.163 193 Y CB -0.283 38.424 38.460 0.411 0.000 0.988 193 Y HN 0.218 nan 8.280 nan 0.000 0.518 194 W N 0.769 122.281 121.300 0.354 0.000 2.335 194 W HA -0.252 4.408 4.660 0.000 0.000 0.311 194 W C 1.812 178.426 176.519 0.158 0.000 1.213 194 W CA 1.938 59.426 57.345 0.237 0.000 1.274 194 W CB -0.430 29.105 29.460 0.125 0.000 1.148 194 W HN -0.027 nan 8.180 nan 0.000 0.498 195 L N -0.901 120.628 121.223 0.509 0.000 2.056 195 L HA -0.248 4.092 4.340 0.000 0.000 0.207 195 L C 2.396 179.401 176.870 0.224 0.000 1.078 195 L CA 1.556 56.630 54.840 0.391 0.000 0.749 195 L CB -1.364 40.940 42.059 0.408 0.000 0.901 195 L HN 0.077 nan 8.230 nan 0.000 0.433 196 Y N -0.265 120.059 120.300 0.040 0.000 2.165 196 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 196 Y C 2.283 178.031 175.900 -0.253 0.000 1.155 196 Y CA 1.609 59.629 58.100 -0.134 0.000 1.164 196 Y CB -0.408 37.896 38.460 -0.261 0.000 0.978 196 Y HN 0.064 nan 8.280 nan 0.000 0.513 197 Y N -1.725 118.521 120.300 -0.091 0.000 2.269 197 Y HA -0.125 4.425 4.550 0.000 0.000 0.294 197 Y C 2.295 177.936 175.900 -0.432 0.000 1.120 197 Y CA 0.399 58.325 58.100 -0.290 0.000 1.159 197 Y CB -0.136 38.241 38.460 -0.137 0.000 1.024 197 Y HN 0.053 nan 8.280 nan 0.000 0.532 198 L N -0.571 120.365 121.223 -0.478 0.000 2.109 198 L HA -0.199 4.141 4.340 0.000 0.000 0.207 198 L C 2.239 178.769 176.870 -0.566 0.000 1.086 198 L CA 1.728 56.101 54.840 -0.779 0.000 0.760 198 L CB -1.356 39.748 42.059 -1.592 0.000 0.910 198 L HN 0.393 nan 8.230 nan 0.000 0.437 199 H N 0.055 118.939 119.070 -0.310 0.000 2.319 199 H HA -0.119 4.437 4.556 0.000 0.000 0.297 199 H C -0.317 174.875 175.328 -0.225 0.000 1.097 199 H CA 1.817 57.764 56.048 -0.168 0.000 1.285 199 H CB -1.353 28.394 29.762 -0.025 0.000 1.368 199 H HN 0.250 nan 8.280 nan 0.000 0.495 200 P HA -0.109 nan 4.420 nan 0.000 0.217 200 P C 2.008 179.190 177.300 -0.196 0.000 1.150 200 P CA 0.837 63.836 63.100 -0.169 0.000 0.832 200 P CB 0.088 31.667 31.700 -0.202 0.000 0.787 201 V N -0.481 119.279 119.914 -0.255 0.000 2.307 201 V HA -0.220 3.900 4.120 0.000 0.000 0.245 201 V C 2.407 178.327 176.094 -0.291 0.000 1.045 201 V CA 1.671 63.809 62.300 -0.270 0.000 1.024 201 V CB -1.297 30.306 31.823 -0.367 0.000 0.651 201 V HN 0.057 nan 8.190 nan 0.000 0.449 202 L N -0.543 120.428 121.223 -0.421 0.000 2.083 202 L HA -0.245 4.095 4.340 0.000 0.000 0.209 202 L C 2.644 179.373 176.870 -0.236 0.000 1.083 202 L CA 1.617 56.161 54.840 -0.493 0.000 0.752 202 L CB -0.626 40.768 42.059 -1.108 0.000 0.899 202 L HN 0.382 nan 8.230 nan 0.000 0.433 203 Q N -0.438 119.235 119.800 -0.212 0.000 2.083 203 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 203 Q C 2.364 178.322 176.000 -0.070 0.000 0.969 203 Q CA 1.061 56.706 55.803 -0.265 0.000 0.838 203 Q CB -0.045 28.363 28.738 -0.551 0.000 0.900 203 Q HN 0.404 nan 8.270 nan 0.000 0.436 204 R N 0.595 121.045 120.500 -0.083 0.000 2.152 204 R HA -0.118 4.222 4.340 0.000 0.000 0.232 204 R C 1.743 178.051 176.300 0.014 0.000 1.117 204 R CA 0.990 57.075 56.100 -0.024 0.000 0.981 204 R CB -0.029 30.247 30.300 -0.041 0.000 0.870 204 R HN 0.388 nan 8.270 nan 0.000 0.451 205 Q N 0.489 120.289 119.800 0.000 0.000 2.482 205 Q HA -0.035 4.305 4.340 0.000 0.000 0.209 205 Q C -0.267 175.799 176.000 0.110 0.000 0.961 205 Q CA 0.084 55.908 55.803 0.035 0.000 0.945 205 Q CB 0.310 29.047 28.738 -0.003 0.000 1.012 205 Q HN 0.250 nan 8.270 nan 0.000 0.515 206 Q N 0.229 120.125 119.800 0.160 0.000 2.451 206 Q HA -0.199 4.141 4.340 0.000 0.000 0.305 206 Q C -0.960 175.216 176.000 0.292 0.000 1.345 206 Q CA 0.287 56.235 55.803 0.243 0.000 0.854 206 Q CB -1.760 27.079 28.738 0.168 0.000 1.162 206 Q HN 0.417 nan 8.270 nan 0.000 0.440 207 L N -0.106 121.335 121.223 0.363 0.000 2.360 207 L HA 0.436 4.776 4.340 0.000 0.000 0.271 207 L C 0.499 177.671 176.870 0.503 0.000 1.057 207 L CA -0.803 54.279 54.840 0.403 0.000 0.803 207 L CB 0.764 43.024 42.059 0.334 0.000 1.207 207 L HN -0.011 nan 8.230 nan 0.000 0.445 208 D N 1.788 122.412 120.400 0.372 0.000 2.467 208 D HA 0.282 4.922 4.640 0.000 0.000 0.220 208 D C -1.111 175.413 176.300 0.373 0.000 1.103 208 D CA -0.119 54.032 54.000 0.250 0.000 0.886 208 D CB 0.210 41.122 40.800 0.187 0.000 1.025 208 D HN 0.330 nan 8.370 nan 0.000 0.514 209 Y N 0.706 121.163 120.300 0.261 0.000 2.634 209 Y HA 0.856 5.406 4.550 0.000 0.000 0.340 209 Y C -0.385 175.692 175.900 0.294 0.000 1.058 209 Y CA -1.411 56.866 58.100 0.296 0.000 1.081 209 Y CB 1.385 39.987 38.460 0.235 0.000 1.295 209 Y HN 0.229 nan 8.280 nan 0.000 0.487 210 G N 1.877 110.958 108.800 0.468 0.000 2.682 210 G HA2 0.609 4.569 3.960 0.000 0.000 0.300 210 G HA3 0.609 4.569 3.960 0.000 0.000 0.300 210 G C -1.997 173.062 174.900 0.266 0.000 1.391 210 G CA -0.939 44.337 45.100 0.293 0.000 0.990 210 G HN 0.529 nan 8.290 nan 0.000 0.501 211 I N 1.301 121.923 120.570 0.087 0.000 2.336 211 I HA 0.395 4.566 4.170 0.000 0.000 0.292 211 I C -1.076 174.885 176.117 -0.260 0.000 0.991 211 I CA -1.407 59.940 61.300 0.077 0.000 1.227 211 I CB 0.914 39.051 38.000 0.229 0.000 1.366 211 I HN 0.363 nan 8.210 nan 0.000 0.466 212 Y N 4.782 125.100 120.300 0.029 0.000 2.326 212 Y HA 0.447 4.997 4.550 0.000 0.000 0.329 212 Y C 0.023 175.900 175.900 -0.037 0.000 0.973 212 Y CA -0.888 57.227 58.100 0.024 0.000 1.162 212 Y CB 2.002 40.462 38.460 -0.001 0.000 1.147 212 Y HN 0.188 nan 8.280 nan 0.000 0.456 213 V N 5.753 125.710 119.914 0.072 0.000 2.333 213 V HA 0.302 4.422 4.120 0.000 0.000 0.274 213 V C -0.284 175.840 176.094 0.051 0.000 1.028 213 V CA -0.648 61.611 62.300 -0.069 0.000 0.851 213 V CB 0.817 32.451 31.823 -0.314 0.000 1.000 213 V HN 0.491 nan 8.190 nan 0.000 0.456 214 I N 4.554 125.186 120.570 0.103 0.000 2.282 214 I HA 0.277 4.447 4.170 0.000 0.000 0.290 214 I C 0.304 176.548 176.117 0.213 0.000 1.090 214 I CA -0.406 60.974 61.300 0.134 0.000 1.231 214 I CB 0.334 38.393 38.000 0.098 0.000 1.434 214 I HN 0.542 nan 8.210 nan 0.000 0.487 215 N N 5.528 124.367 118.700 0.232 0.000 2.408 215 N HA 0.058 4.798 4.740 0.000 0.000 0.257 215 N C -0.145 175.524 175.510 0.265 0.000 1.064 215 N CA -0.136 53.134 53.050 0.367 0.000 0.952 215 N CB 0.825 39.517 38.487 0.341 0.000 1.093 215 N HN 0.521 nan 8.380 nan 0.000 0.490 216 Q N 2.962 122.932 119.800 0.282 0.000 2.293 216 Q HA 0.401 4.741 4.340 0.000 0.000 0.263 216 Q C -0.538 175.581 176.000 0.199 0.000 1.002 216 Q CA -0.709 55.211 55.803 0.196 0.000 0.910 216 Q CB 0.525 29.372 28.738 0.181 0.000 1.185 216 Q HN 0.721 nan 8.270 nan 0.000 0.401 217 A N 3.586 126.504 122.820 0.163 0.000 2.366 217 A HA 0.674 4.994 4.320 0.000 0.000 0.249 217 A C 0.611 178.277 177.584 0.136 0.000 1.084 217 A CA 0.530 52.654 52.037 0.146 0.000 0.794 217 A CB 0.003 19.081 19.000 0.130 0.000 1.034 217 A HN 1.210 nan 8.150 nan 0.000 0.491 218 G N 0.315 109.185 108.800 0.115 0.000 2.760 218 G HA2 -0.095 3.865 3.960 0.000 0.000 0.246 218 G HA3 -0.095 3.865 3.960 0.000 0.000 0.246 218 G C -0.356 174.605 174.900 0.102 0.000 1.359 218 G CA 0.118 45.278 45.100 0.100 0.000 0.861 218 G HN 0.800 nan 8.290 nan 0.000 0.541 219 D N 0.528 120.979 120.400 0.086 0.000 2.571 219 D HA 0.246 4.886 4.640 0.000 0.000 0.239 219 D C 1.342 177.692 176.300 0.084 0.000 1.267 219 D CA 0.845 54.893 54.000 0.080 0.000 0.823 219 D CB 0.481 41.313 40.800 0.054 0.000 1.056 219 D HN 0.792 nan 8.370 nan 0.000 0.494 220 T N -1.909 112.704 114.554 0.100 0.000 2.884 220 T HA 0.409 4.759 4.350 0.000 0.000 0.277 220 T C 0.775 175.571 174.700 0.160 0.000 0.976 220 T CA -0.755 61.399 62.100 0.090 0.000 0.956 220 T CB 1.663 70.555 68.868 0.040 0.000 1.113 220 T HN -0.000 nan 8.240 nan 0.000 0.554 221 I N 1.251 121.913 120.570 0.154 0.000 2.906 221 I HA 0.076 4.247 4.170 0.000 0.000 0.302 221 I C -0.037 176.332 176.117 0.419 0.000 1.220 221 I CA -0.216 61.243 61.300 0.264 0.000 1.441 221 I CB 0.023 38.162 38.000 0.232 0.000 1.336 221 I HN 0.571 nan 8.210 nan 0.000 0.565 222 F N 8.350 128.439 119.950 0.231 0.000 2.506 222 F HA 0.161 4.688 4.527 0.000 0.000 0.351 222 F C 0.519 176.448 175.800 0.214 0.000 1.136 222 F CA 0.096 58.216 58.000 0.200 0.000 1.298 222 F CB 0.293 39.373 39.000 0.133 0.000 1.145 222 F HN 0.502 nan 8.300 nan 0.000 0.593 223 N N 5.231 123.654 118.700 -0.462 0.000 2.727 223 N HA 0.127 4.867 4.740 0.000 0.000 0.252 223 N C 0.852 175.985 175.510 -0.628 0.000 1.283 223 N CA -0.314 52.455 53.050 -0.469 0.000 0.782 223 N CB 0.364 38.444 38.487 -0.678 0.000 1.199 223 N HN 0.873 nan 8.380 nan 0.000 0.520 224 R N 2.006 122.230 120.500 -0.460 0.000 2.115 224 R HA -0.184 4.156 4.340 0.000 0.000 0.239 224 R C 1.546 177.732 176.300 -0.191 0.000 1.133 224 R CA 2.365 58.312 56.100 -0.254 0.000 0.935 224 R CB -0.145 30.195 30.300 0.067 0.000 0.853 224 R HN 0.439 nan 8.270 nan 0.000 0.433 225 A N 0.828 123.528 122.820 -0.199 0.000 1.933 225 A HA -0.202 4.118 4.320 0.000 0.000 0.218 225 A C 2.123 179.668 177.584 -0.066 0.000 1.175 225 A CA 1.730 53.684 52.037 -0.138 0.000 0.628 225 A CB -0.486 18.385 19.000 -0.215 0.000 0.814 225 A HN 0.461 nan 8.150 nan 0.000 0.444 226 K N -0.339 119.949 120.400 -0.186 0.000 2.097 226 K HA -0.017 4.303 4.320 0.000 0.000 0.205 226 K C 1.780 178.298 176.600 -0.136 0.000 1.050 226 K CA 1.137 57.324 56.287 -0.166 0.000 0.938 226 K CB -0.288 32.047 32.500 -0.276 0.000 0.718 226 K HN 0.491 nan 8.250 nan 0.000 0.442 227 L N 0.885 122.008 121.223 -0.167 0.000 2.131 227 L HA -0.178 4.162 4.340 0.000 0.000 0.210 227 L C 2.216 179.085 176.870 -0.001 0.000 1.092 227 L CA 0.863 55.637 54.840 -0.111 0.000 0.759 227 L CB -0.355 41.628 42.059 -0.126 0.000 0.903 227 L HN 0.209 nan 8.230 nan 0.000 0.435 228 L N -0.578 120.691 121.223 0.076 0.000 2.056 228 L HA -0.170 4.170 4.340 0.000 0.000 0.207 228 L C 2.347 179.327 176.870 0.183 0.000 1.078 228 L CA 0.872 55.856 54.840 0.241 0.000 0.749 228 L CB -0.670 41.577 42.059 0.312 0.000 0.901 228 L HN 0.335 nan 8.230 nan 0.000 0.433 229 N N 0.040 118.794 118.700 0.090 0.000 2.120 229 N HA -0.147 4.593 4.740 0.000 0.000 0.188 229 N C 1.917 177.437 175.510 0.016 0.000 1.024 229 N CA 1.167 54.258 53.050 0.068 0.000 0.852 229 N CB -0.444 38.066 38.487 0.039 0.000 1.003 229 N HN 0.082 nan 8.380 nan 0.000 0.424 230 V N 0.843 120.674 119.914 -0.138 0.000 2.287 230 V HA -0.187 3.933 4.120 0.000 0.000 0.248 230 V C 2.428 178.433 176.094 -0.149 0.000 1.053 230 V CA 2.085 64.170 62.300 -0.359 0.000 1.027 230 V CB -1.260 30.232 31.823 -0.552 0.000 0.646 230 V HN 0.359 nan 8.190 nan 0.000 0.447 231 G N -0.929 107.846 108.800 -0.042 0.000 2.440 231 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 231 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 231 G C 1.551 176.394 174.900 -0.096 0.000 1.154 231 G CA 1.110 46.195 45.100 -0.024 0.000 0.767 231 G HN 0.506 nan 8.290 nan 0.000 0.552 232 F N 1.124 120.932 119.950 -0.235 0.000 2.075 232 F HA -0.110 4.417 4.527 0.000 0.000 0.297 232 F C 2.823 178.423 175.800 -0.334 0.000 1.113 232 F CA 2.325 60.007 58.000 -0.531 0.000 1.218 232 F CB -0.373 38.015 39.000 -1.020 0.000 0.984 232 F HN 0.269 nan 8.300 nan 0.000 0.472 233 Q N -0.029 119.730 119.800 -0.067 0.000 2.084 233 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 233 Q C 2.103 178.058 176.000 -0.074 0.000 0.978 233 Q CA 1.865 57.642 55.803 -0.044 0.000 0.844 233 Q CB -0.141 28.716 28.738 0.197 0.000 0.898 233 Q HN 0.409 nan 8.270 nan 0.000 0.426 234 E N 0.037 120.207 120.200 -0.051 0.000 2.107 234 E HA -0.119 4.231 4.350 0.000 0.000 0.191 234 E C 1.897 178.430 176.600 -0.112 0.000 0.982 234 E CA 0.986 57.375 56.400 -0.019 0.000 0.809 234 E CB -0.272 29.446 29.700 0.030 0.000 0.756 234 E HN 0.477 nan 8.360 nan 0.000 0.459 235 A N 1.376 123.995 122.820 -0.336 0.000 1.933 235 A HA -0.135 4.185 4.320 0.000 0.000 0.218 235 A C 2.333 179.910 177.584 -0.012 0.000 1.175 235 A CA 0.989 52.696 52.037 -0.549 0.000 0.628 235 A CB -0.731 17.688 19.000 -0.968 0.000 0.814 235 A HN 0.186 nan 8.150 nan 0.000 0.444 236 L N -0.848 120.343 121.223 -0.053 0.000 2.265 236 L HA -0.174 4.166 4.340 0.000 0.000 0.215 236 L C 2.244 179.135 176.870 0.036 0.000 1.117 236 L CA 1.292 56.141 54.840 0.016 0.000 0.782 236 L CB -0.290 41.663 42.059 -0.177 0.000 0.914 236 L HN 0.381 nan 8.230 nan 0.000 0.441 237 K N -0.596 119.827 120.400 0.038 0.000 2.365 237 K HA -0.101 4.219 4.320 0.000 0.000 0.199 237 K C 1.144 177.800 176.600 0.093 0.000 1.045 237 K CA 0.696 57.017 56.287 0.057 0.000 0.962 237 K CB 0.060 32.597 32.500 0.062 0.000 0.759 237 K HN 0.222 nan 8.250 nan 0.000 0.469 238 D N -0.936 119.558 120.400 0.157 0.000 2.201 238 D HA 0.006 4.646 4.640 0.000 0.000 0.209 238 D C -0.316 176.097 176.300 0.188 0.000 0.961 238 D CA 0.991 55.114 54.000 0.205 0.000 0.861 238 D CB 0.334 41.359 40.800 0.376 0.000 0.997 238 D HN -0.016 nan 8.370 nan 0.000 0.486 239 Y N -0.048 120.197 120.300 -0.092 0.000 2.656 239 Y HA 0.207 4.757 4.550 0.000 0.000 0.334 239 Y C -1.442 174.248 175.900 -0.349 0.000 1.179 239 Y CA -1.253 56.644 58.100 -0.338 0.000 1.050 239 Y CB 1.429 39.459 38.460 -0.718 0.000 1.308 239 Y HN -0.330 nan 8.280 nan 0.000 0.456 240 D N 3.550 123.497 120.400 -0.755 0.000 2.688 240 D HA 0.101 4.741 4.640 0.000 0.000 0.228 240 D C -0.822 175.172 176.300 -0.510 0.000 1.116 240 D CA 0.553 54.247 54.000 -0.510 0.000 1.023 240 D CB -0.847 39.692 40.800 -0.434 0.000 1.100 240 D HN 0.332 nan 8.370 nan 0.000 0.487 241 Y N 0.256 120.429 120.300 -0.213 0.000 2.497 241 Y HA 0.025 4.575 4.550 0.000 0.000 0.334 241 Y C 2.167 177.944 175.900 -0.205 0.000 1.199 241 Y CA 0.064 58.026 58.100 -0.230 0.000 1.425 241 Y CB 0.813 39.020 38.460 -0.423 0.000 1.291 241 Y HN 0.058 nan 8.280 nan 0.000 0.562 242 T N -2.392 112.150 114.554 -0.020 0.000 3.091 242 T HA 0.223 4.573 4.350 0.000 0.000 0.277 242 T C -0.286 174.458 174.700 0.075 0.000 0.996 242 T CA -0.312 61.831 62.100 0.072 0.000 0.897 242 T CB -0.354 68.549 68.868 0.058 0.000 1.109 242 T HN 0.564 nan 8.240 nan 0.000 0.534 243 c N 1.202 119.691 118.600 -0.185 0.000 2.686 243 c HA 0.811 5.382 4.570 0.000 0.000 0.318 243 c C -2.081 171.665 174.090 -0.574 0.000 1.160 243 c CA -1.202 55.058 56.329 -0.115 0.000 1.396 243 c CB 0.130 42.647 42.510 0.011 0.000 1.924 243 c HN 0.476 nan 8.230 nan 0.000 0.471 244 F N 4.781 124.710 119.950 -0.034 0.000 2.507 244 F HA 0.555 5.082 4.527 0.000 0.000 0.328 244 F C 0.103 175.649 175.800 -0.422 0.000 1.136 244 F CA -0.708 57.100 58.000 -0.321 0.000 0.930 244 F CB 1.897 40.633 39.000 -0.439 0.000 1.166 244 F HN 0.323 nan 8.300 nan 0.000 0.436 245 V N 4.477 124.205 119.914 -0.310 0.000 2.370 245 V HA 0.334 4.454 4.120 0.000 0.000 0.279 245 V C -0.579 175.327 176.094 -0.313 0.000 1.029 245 V CA -0.728 61.459 62.300 -0.190 0.000 0.870 245 V CB 0.963 32.767 31.823 -0.032 0.000 0.984 245 V HN 0.467 nan 8.190 nan 0.000 0.451 246 F N 3.322 123.359 119.950 0.144 0.000 2.388 246 F HA 0.579 5.106 4.527 0.000 0.000 0.358 246 F C 0.528 176.376 175.800 0.079 0.000 1.122 246 F CA -0.129 57.955 58.000 0.141 0.000 1.056 246 F CB 1.796 40.919 39.000 0.205 0.000 1.155 246 F HN 0.428 nan 8.300 nan 0.000 0.461 247 S N 2.708 118.545 115.700 0.228 0.000 2.532 247 S HA 0.387 4.857 4.470 0.000 0.000 0.299 247 S C -0.812 173.885 174.600 0.160 0.000 1.105 247 S CA -0.966 57.364 58.200 0.218 0.000 1.018 247 S CB 0.737 64.169 63.200 0.388 0.000 1.021 247 S HN 0.479 nan 8.310 nan 0.000 0.483 248 D N 2.484 122.992 120.400 0.180 0.000 2.378 248 D HA 0.026 4.666 4.640 0.000 0.000 0.238 248 D C 1.278 177.658 176.300 0.134 0.000 1.180 248 D CA -0.103 53.995 54.000 0.163 0.000 0.895 248 D CB 1.223 42.141 40.800 0.196 0.000 1.192 248 D HN 0.320 nan 8.370 nan 0.000 0.438 249 V N 1.091 121.056 119.914 0.086 0.000 3.217 249 V HA -0.156 3.964 4.120 0.000 0.000 0.264 249 V C 0.654 176.866 176.094 0.197 0.000 1.135 249 V CA 1.427 63.745 62.300 0.031 0.000 1.142 249 V CB -0.315 31.577 31.823 0.114 0.000 0.754 249 V HN 0.495 nan 8.190 nan 0.000 0.484 250 D N -0.804 119.674 120.400 0.131 0.000 2.501 250 D HA 0.170 4.810 4.640 0.000 0.000 0.226 250 D C 0.052 176.336 176.300 -0.027 0.000 1.198 250 D CA -0.066 53.875 54.000 -0.098 0.000 0.830 250 D CB -0.260 40.311 40.800 -0.382 0.000 1.014 250 D HN 0.398 nan 8.370 nan 0.000 0.496 251 L N 0.917 122.274 121.223 0.224 0.000 2.325 251 L HA 0.465 4.805 4.340 0.000 0.000 0.281 251 L C -0.743 176.269 176.870 0.237 0.000 1.004 251 L CA -0.906 54.070 54.840 0.226 0.000 0.823 251 L CB 1.910 44.125 42.059 0.260 0.000 1.236 251 L HN -0.064 nan 8.230 nan 0.000 0.415 252 I N 4.968 125.624 120.570 0.143 0.000 2.436 252 I HA 0.388 4.558 4.170 0.000 0.000 0.289 252 I C -2.253 173.862 176.117 -0.003 0.000 1.010 252 I CA -2.349 58.970 61.300 0.031 0.000 1.098 252 I CB 1.899 39.916 38.000 0.027 0.000 1.266 252 I HN 0.294 nan 8.210 nan 0.000 0.434 253 P HA 0.271 nan 4.420 nan 0.000 0.275 253 P C 0.047 177.296 177.300 -0.086 0.000 1.227 253 P CA -0.310 62.789 63.100 -0.001 0.000 0.781 253 P CB 1.275 33.000 31.700 0.043 0.000 0.906 254 M N 0.607 120.176 119.600 -0.052 0.000 2.441 254 M HA 0.115 4.595 4.480 0.000 0.000 0.244 254 M C 0.689 176.936 176.300 -0.088 0.000 1.122 254 M CA 0.481 55.727 55.300 -0.090 0.000 1.041 254 M CB 0.029 32.596 32.600 -0.054 0.000 1.438 254 M HN 0.335 nan 8.290 nan 0.000 0.484 255 N N 1.099 119.762 118.700 -0.063 0.000 2.480 255 N HA 0.053 4.793 4.740 0.000 0.000 0.289 255 N C -0.727 174.764 175.510 -0.032 0.000 1.073 255 N CA -0.071 52.931 53.050 -0.080 0.000 0.885 255 N CB 1.407 39.842 38.487 -0.086 0.000 1.421 255 N HN 0.062 nan 8.380 nan 0.000 0.503 256 D N 1.702 122.082 120.400 -0.033 0.000 2.378 256 D HA -0.101 4.539 4.640 0.000 0.000 0.227 256 D C 0.592 176.995 176.300 0.172 0.000 1.012 256 D CA 0.950 54.966 54.000 0.026 0.000 0.905 256 D CB -0.419 40.378 40.800 -0.006 0.000 0.895 256 D HN 0.651 nan 8.370 nan 0.000 0.532 257 H N -0.882 118.195 119.070 0.012 0.000 2.547 257 H HA 0.046 4.602 4.556 0.000 0.000 0.266 257 H C 0.274 175.643 175.328 0.067 0.000 0.988 257 H CA -0.201 55.869 56.048 0.037 0.000 1.147 257 H CB 0.213 29.993 29.762 0.031 0.000 1.365 257 H HN -0.004 nan 8.280 nan 0.000 0.589 258 N N 1.792 120.607 118.700 0.192 0.000 2.448 258 N HA 0.086 4.826 4.740 0.000 0.000 0.250 258 N C -0.720 174.942 175.510 0.253 0.000 1.136 258 N CA -0.184 52.974 53.050 0.179 0.000 0.953 258 N CB 0.302 38.887 38.487 0.163 0.000 1.251 258 N HN 0.175 nan 8.380 nan 0.000 0.502 259 A N 3.916 126.879 122.820 0.240 0.000 2.491 259 A HA 0.058 4.378 4.320 0.000 0.000 0.261 259 A C -0.416 177.335 177.584 0.278 0.000 1.101 259 A CA 0.053 52.239 52.037 0.249 0.000 0.772 259 A CB -0.306 18.848 19.000 0.256 0.000 1.043 259 A HN 0.655 nan 8.150 nan 0.000 0.501 260 Y N 2.983 123.281 120.300 -0.002 0.000 2.903 260 Y HA 0.338 4.888 4.550 0.000 0.000 0.387 260 Y C 0.837 176.720 175.900 -0.029 0.000 1.189 260 Y CA -0.154 57.942 58.100 -0.006 0.000 1.856 260 Y CB -0.423 38.000 38.460 -0.062 0.000 1.917 260 Y HN 0.871 nan 8.280 nan 0.000 0.448 261 R N -2.093 118.435 120.500 0.046 0.000 2.844 261 R HA 0.697 5.037 4.340 0.000 0.000 0.264 261 R C -1.450 174.864 176.300 0.023 0.000 1.077 261 R CA -0.815 55.243 56.100 -0.069 0.000 0.953 261 R CB -0.067 29.984 30.300 -0.416 0.000 1.272 261 R HN 0.038 nan 8.270 nan 0.000 0.447 262 c N 0.281 118.871 118.600 -0.017 0.000 2.382 262 c HA 0.755 5.325 4.570 0.000 0.000 0.363 262 c C -0.414 173.626 174.090 -0.083 0.000 1.213 262 c CA -0.113 56.289 56.329 0.121 0.000 2.363 262 c CB -0.330 42.277 42.510 0.163 0.000 2.397 262 c HN 0.532 nan 8.230 nan 0.000 0.573 263 F N -0.067 119.948 119.950 0.108 0.000 2.679 263 F HA 0.374 4.901 4.527 0.000 0.000 0.341 263 F C 1.557 177.418 175.800 0.102 0.000 1.095 263 F CA -0.542 57.518 58.000 0.100 0.000 1.004 263 F CB 0.836 39.886 39.000 0.085 0.000 1.388 263 F HN 0.576 nan 8.300 nan 0.000 0.505 264 S N -0.895 114.971 115.700 0.276 0.000 2.469 264 S HA -0.000 4.470 4.470 0.000 0.000 0.238 264 S C 0.321 175.017 174.600 0.160 0.000 0.998 264 S CA 0.751 59.056 58.200 0.175 0.000 0.957 264 S CB -0.244 63.038 63.200 0.137 0.000 0.764 264 S HN 0.521 nan 8.310 nan 0.000 0.514 265 Q N 1.160 121.075 119.800 0.192 0.000 2.433 265 Q HA 0.519 4.859 4.340 0.000 0.000 0.279 265 Q C -3.026 173.078 176.000 0.173 0.000 1.105 265 Q CA -2.588 53.293 55.803 0.131 0.000 0.815 265 Q CB 1.712 30.496 28.738 0.078 0.000 1.403 265 Q HN 0.110 nan 8.270 nan 0.000 0.435 266 P HA 0.013 nan 4.420 nan 0.000 0.264 266 P C -0.382 177.074 177.300 0.260 0.000 1.183 266 P CA 0.056 63.287 63.100 0.219 0.000 0.763 266 P CB 0.567 32.329 31.700 0.104 0.000 0.807 267 R N 2.482 123.179 120.500 0.330 0.000 2.338 267 R HA 0.270 4.610 4.340 0.000 0.000 0.317 267 R C -0.421 176.033 176.300 0.255 0.000 0.968 267 R CA -0.537 55.687 56.100 0.206 0.000 0.849 267 R CB 0.105 30.490 30.300 0.142 0.000 1.128 267 R HN 0.536 nan 8.270 nan 0.000 0.448 268 H N 5.564 124.698 119.070 0.105 0.000 2.552 268 H HA 0.243 4.799 4.556 0.000 0.000 0.311 268 H C 0.360 175.621 175.328 -0.113 0.000 1.071 268 H CA -0.308 55.704 56.048 -0.060 0.000 1.307 268 H CB 0.983 30.789 29.762 0.073 0.000 1.416 268 H HN 0.674 nan 8.280 nan 0.000 0.464 269 I N 2.862 123.204 120.570 -0.380 0.000 2.810 269 I HA -0.116 4.054 4.170 0.000 0.000 0.262 269 I C 1.193 177.099 176.117 -0.352 0.000 1.131 269 I CA 0.348 61.442 61.300 -0.344 0.000 1.453 269 I CB 0.173 37.936 38.000 -0.395 0.000 1.161 269 I HN 0.475 nan 8.210 nan 0.000 0.444 270 S N 1.825 117.268 115.700 -0.428 0.000 4.120 270 S HA 0.153 4.623 4.470 0.000 0.000 0.196 270 S C 1.073 175.514 174.600 -0.265 0.000 1.447 270 S CA -0.440 57.634 58.200 -0.209 0.000 0.939 270 S CB -0.229 62.950 63.200 -0.035 0.000 1.496 270 S HN 0.285 nan 8.310 nan 0.000 0.460 271 V N -1.471 118.292 119.914 -0.253 0.000 2.951 271 V HA 0.493 4.613 4.120 0.000 0.000 0.255 271 V C 0.974 177.108 176.094 0.068 0.000 1.088 271 V CA 0.729 62.968 62.300 -0.101 0.000 1.109 271 V CB -0.716 31.066 31.823 -0.069 0.000 0.724 271 V HN 0.838 nan 8.190 nan 0.000 0.471 272 A N 0.846 123.710 122.820 0.073 0.000 3.159 272 A HA 0.737 5.057 4.320 0.000 0.000 0.330 272 A C -0.131 177.508 177.584 0.092 0.000 1.032 272 A CA -0.500 51.611 52.037 0.123 0.000 0.841 272 A CB -0.035 19.060 19.000 0.159 0.000 1.093 272 A HN 0.425 nan 8.150 nan 0.000 0.478 273 M N 1.379 121.009 119.600 0.049 0.000 2.217 273 M HA 0.134 4.614 4.480 0.000 0.000 0.354 273 M C 1.144 177.191 176.300 -0.423 0.000 1.225 273 M CA -0.379 54.859 55.300 -0.104 0.000 1.137 273 M CB 0.814 33.364 32.600 -0.083 0.000 1.576 273 M HN 0.699 nan 8.290 nan 0.000 0.461 274 D N 2.587 122.618 120.400 -0.615 0.000 2.149 274 D HA -0.244 4.396 4.640 0.000 0.000 0.198 274 D C 1.285 177.156 176.300 -0.715 0.000 0.990 274 D CA 1.724 55.033 54.000 -1.152 0.000 0.839 274 D CB -0.436 39.953 40.800 -0.684 0.000 0.948 274 D HN 0.719 nan 8.370 nan 0.000 0.460 275 K N -0.327 119.736 120.400 -0.562 0.000 2.515 275 K HA -0.030 4.290 4.320 0.000 0.000 0.196 275 K C 0.841 177.111 176.600 -0.551 0.000 1.038 275 K CA 0.613 56.558 56.287 -0.570 0.000 0.967 275 K CB -0.496 31.570 32.500 -0.725 0.000 0.780 275 K HN 0.235 nan 8.250 nan 0.000 0.483 276 F N 0.866 120.651 119.950 -0.275 0.000 2.708 276 F HA 0.319 4.846 4.527 0.000 0.000 0.300 276 F C 0.821 176.513 175.800 -0.181 0.000 1.118 276 F CA -0.378 57.493 58.000 -0.215 0.000 1.307 276 F CB 1.307 40.166 39.000 -0.235 0.000 0.986 276 F HN 0.246 nan 8.300 nan 0.000 0.522 277 G N 0.190 108.920 108.800 -0.116 0.000 2.176 277 G HA2 -0.359 3.602 3.960 0.000 0.000 0.252 277 G HA3 -0.359 3.602 3.960 0.000 0.000 0.252 277 G C 0.259 175.231 174.900 0.120 0.000 1.024 277 G CA -0.052 45.037 45.100 -0.018 0.000 0.755 277 G HN 0.460 nan 8.290 nan 0.000 0.507 278 F N -1.489 118.490 119.950 0.048 0.000 3.080 278 F HA -0.193 4.334 4.527 0.000 0.000 0.292 278 F C 1.103 176.931 175.800 0.047 0.000 0.891 278 F CA 1.690 59.714 58.000 0.039 0.000 1.086 278 F CB -2.031 36.977 39.000 0.013 0.000 1.095 278 F HN 1.356 nan 8.300 nan 0.000 0.633 279 S N -1.941 113.846 115.700 0.146 0.000 2.672 279 S HA 0.815 5.285 4.470 0.000 0.000 0.271 279 S C -0.628 174.009 174.600 0.063 0.000 1.171 279 S CA -1.494 56.769 58.200 0.105 0.000 0.817 279 S CB 1.674 64.924 63.200 0.083 0.000 1.150 279 S HN 0.233 nan 8.310 nan 0.000 0.478 280 L N 2.157 123.389 121.223 0.016 0.000 2.397 280 L HA 0.363 4.703 4.340 0.000 0.000 0.271 280 L C -1.029 175.684 176.870 -0.261 0.000 1.148 280 L CA -1.852 52.936 54.840 -0.086 0.000 0.825 280 L CB 0.744 42.788 42.059 -0.026 0.000 1.117 280 L HN 0.650 nan 8.230 nan 0.000 0.456 281 P HA -0.109 nan 4.420 nan 0.000 0.221 281 P C -0.751 176.439 177.300 -0.182 0.000 1.150 281 P CA 1.319 64.049 63.100 -0.617 0.000 0.800 281 P CB 0.138 31.021 31.700 -1.361 0.000 0.787 282 Y N -4.674 115.460 120.300 -0.278 0.000 2.592 282 Y HA 0.395 4.945 4.550 0.000 0.000 0.334 282 Y C 1.053 176.887 175.900 -0.110 0.000 1.136 282 Y CA -1.281 56.722 58.100 -0.162 0.000 1.042 282 Y CB 0.273 38.637 38.460 -0.161 0.000 1.325 282 Y HN -0.285 nan 8.280 nan 0.000 0.457 283 V N -1.234 118.694 119.914 0.023 0.000 2.720 283 V HA -0.171 3.949 4.120 0.000 0.000 0.256 283 V C 0.908 176.919 176.094 -0.139 0.000 1.082 283 V CA 1.937 64.212 62.300 -0.041 0.000 1.101 283 V CB -0.599 31.225 31.823 0.001 0.000 0.693 283 V HN 0.929 nan 8.190 nan 0.000 0.479 284 Q N -0.808 118.863 119.800 -0.215 0.000 2.246 284 Q HA 0.206 4.546 4.340 0.000 0.000 0.202 284 Q C 0.071 175.620 176.000 -0.752 0.000 0.883 284 Q CA -0.435 54.934 55.803 -0.724 0.000 0.952 284 Q CB 0.189 28.325 28.738 -1.004 0.000 1.078 284 Q HN 0.773 nan 8.270 nan 0.000 0.493 285 Y N 0.165 119.942 120.300 -0.871 0.000 2.632 285 Y HA -0.072 4.478 4.550 0.000 0.000 0.329 285 Y C -0.096 175.396 175.900 -0.680 0.000 1.174 285 Y CA 0.065 57.549 58.100 -1.026 0.000 1.469 285 Y CB 0.223 37.916 38.460 -1.279 0.000 1.242 285 Y HN 0.064 nan 8.280 nan 0.000 0.540 286 F N 5.152 124.325 119.950 -1.294 0.000 2.815 286 F HA 0.488 5.015 4.527 0.000 0.000 0.323 286 F C 0.571 175.785 175.800 -0.977 0.000 1.151 286 F CA -0.413 56.865 58.000 -1.204 0.000 1.191 286 F CB -0.066 38.629 39.000 -0.510 0.000 1.069 286 F HN 0.603 nan 8.300 nan 0.000 0.514 287 G N -0.387 107.525 108.800 -1.481 0.000 2.535 287 G HA2 0.474 4.434 3.960 0.000 0.000 0.303 287 G HA3 0.474 4.434 3.960 0.000 0.000 0.303 287 G C 0.736 175.449 174.900 -0.310 0.000 1.237 287 G CA 0.106 44.758 45.100 -0.746 0.000 0.986 287 G HN 0.849 nan 8.290 nan 0.000 0.494 288 G N -1.897 106.881 108.800 -0.037 0.000 4.269 288 G HA2 -0.144 3.816 3.960 0.000 0.000 0.290 288 G HA3 -0.144 3.816 3.960 0.000 0.000 0.290 288 G C -0.079 174.845 174.900 0.040 0.000 1.570 288 G CA 0.566 45.728 45.100 0.102 0.000 1.072 288 G HN 1.713 nan 8.290 nan 0.000 0.681 289 V N 1.657 121.550 119.914 -0.035 0.000 2.577 289 V HA 0.762 4.882 4.120 0.000 0.000 0.303 289 V C 0.091 176.070 176.094 -0.192 0.000 1.042 289 V CA 0.266 62.525 62.300 -0.068 0.000 0.872 289 V CB 1.541 33.323 31.823 -0.068 0.000 0.998 289 V HN 1.746 nan 8.190 nan 0.000 0.423 290 S N 2.837 118.454 115.700 -0.137 0.000 2.607 290 S HA 0.977 5.447 4.470 0.000 0.000 0.273 290 S C -0.802 173.853 174.600 0.090 0.000 1.148 290 S CA -0.390 57.720 58.200 -0.150 0.000 0.833 290 S CB 2.365 65.240 63.200 -0.542 0.000 1.130 290 S HN 1.655 nan 8.310 nan 0.000 0.470 291 A N 0.930 123.858 122.820 0.180 0.000 2.359 291 A HA 0.792 5.112 4.320 0.000 0.000 0.303 291 A C -1.659 176.167 177.584 0.404 0.000 1.066 291 A CA -0.555 51.635 52.037 0.256 0.000 0.730 291 A CB 0.814 19.911 19.000 0.161 0.000 1.211 291 A HN 0.686 nan 8.150 nan 0.000 0.439 292 L N 1.807 123.329 121.223 0.498 0.000 2.386 292 L HA 0.578 4.918 4.340 0.000 0.000 0.271 292 L C 0.892 178.047 176.870 0.474 0.000 0.993 292 L CA -0.088 55.059 54.840 0.511 0.000 0.819 292 L CB 2.033 44.482 42.059 0.650 0.000 1.294 292 L HN 0.843 nan 8.230 nan 0.000 0.414 293 S N 1.401 117.328 115.700 0.380 0.000 2.608 293 S HA 0.187 4.657 4.470 0.000 0.000 0.261 293 S C 1.148 176.027 174.600 0.466 0.000 1.314 293 S CA -0.241 58.174 58.200 0.358 0.000 0.992 293 S CB 0.718 64.070 63.200 0.254 0.000 0.935 293 S HN 0.695 nan 8.310 nan 0.000 0.564 294 K N 0.049 120.752 120.400 0.505 0.000 2.032 294 K HA -0.220 4.100 4.320 0.000 0.000 0.209 294 K C 2.289 179.111 176.600 0.369 0.000 1.048 294 K CA 1.723 58.346 56.287 0.560 0.000 0.927 294 K CB -0.355 32.444 32.500 0.497 0.000 0.712 294 K HN 0.631 nan 8.250 nan 0.000 0.441 295 Q N 1.026 120.985 119.800 0.265 0.000 2.084 295 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 295 Q C 1.898 177.990 176.000 0.153 0.000 0.978 295 Q CA 1.801 57.712 55.803 0.180 0.000 0.844 295 Q CB -0.062 28.758 28.738 0.136 0.000 0.898 295 Q HN 0.404 nan 8.270 nan 0.000 0.426 296 Q N -1.314 118.597 119.800 0.185 0.000 2.084 296 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 296 Q C 1.811 177.879 176.000 0.113 0.000 0.978 296 Q CA 1.556 57.447 55.803 0.146 0.000 0.844 296 Q CB -0.281 28.573 28.738 0.193 0.000 0.898 296 Q HN 0.409 nan 8.270 nan 0.000 0.426 297 F N 0.849 120.791 119.950 -0.013 0.000 2.102 297 F HA -0.176 4.351 4.527 0.000 0.000 0.298 297 F C 1.731 177.347 175.800 -0.307 0.000 1.105 297 F CA 1.219 59.076 58.000 -0.239 0.000 1.239 297 F CB -0.024 38.695 39.000 -0.468 0.000 0.991 297 F HN -0.030 nan 8.300 nan 0.000 0.474 298 L N -0.660 120.561 121.223 -0.003 0.000 2.083 298 L HA -0.232 4.108 4.340 0.000 0.000 0.209 298 L C 2.291 179.098 176.870 -0.106 0.000 1.083 298 L CA 1.685 56.490 54.840 -0.058 0.000 0.752 298 L CB -1.177 40.935 42.059 0.087 0.000 0.899 298 L HN 0.127 nan 8.230 nan 0.000 0.433 299 T N 0.714 115.231 114.554 -0.062 0.000 2.803 299 T HA -0.134 4.216 4.350 0.000 0.000 0.269 299 T C 1.573 176.210 174.700 -0.105 0.000 1.052 299 T CA 1.466 63.531 62.100 -0.058 0.000 1.136 299 T CB -0.231 68.624 68.868 -0.023 0.000 0.864 299 T HN 0.487 nan 8.240 nan 0.000 0.467 300 I N -1.029 119.433 120.570 -0.180 0.000 3.861 300 I HA 0.384 4.554 4.170 0.000 0.000 0.329 300 I C 0.492 176.453 176.117 -0.260 0.000 1.321 300 I CA -0.223 60.961 61.300 -0.194 0.000 1.126 300 I CB -0.453 37.427 38.000 -0.200 0.000 1.018 300 I HN 0.014 nan 8.210 nan 0.000 0.407 301 N N 2.365 120.888 118.700 -0.295 0.000 2.754 301 N HA -0.153 4.587 4.740 0.000 0.000 0.248 301 N C 0.590 175.798 175.510 -0.503 0.000 1.093 301 N CA 0.993 53.865 53.050 -0.296 0.000 0.699 301 N CB -1.248 37.142 38.487 -0.162 0.000 1.016 301 N HN 1.016 nan 8.380 nan 0.000 0.552 302 G N -1.481 106.709 108.800 -1.016 0.000 2.601 302 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 302 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 302 G C -0.146 174.245 174.900 -0.849 0.000 1.289 302 G CA 0.191 44.208 45.100 -1.805 0.000 0.920 302 G HN 0.400 nan 8.290 nan 0.000 0.571 303 F N 2.429 122.014 119.950 -0.609 0.000 2.408 303 F HA 0.609 5.137 4.527 0.000 0.000 0.325 303 F C -1.208 174.450 175.800 -0.236 0.000 1.082 303 F CA -2.332 55.445 58.000 -0.371 0.000 1.032 303 F CB 0.731 39.541 39.000 -0.318 0.000 1.259 303 F HN 0.346 nan 8.300 nan 0.000 0.503 304 P HA 0.090 nan 4.420 nan 0.000 0.271 304 P C -0.372 176.940 177.300 0.019 0.000 1.218 304 P CA -0.032 63.101 63.100 0.054 0.000 0.780 304 P CB 1.073 32.881 31.700 0.180 0.000 0.901 305 N N 0.976 119.673 118.700 -0.004 0.000 2.220 305 N HA -0.001 4.739 4.740 0.000 0.000 0.195 305 N C 0.805 176.173 175.510 -0.236 0.000 1.123 305 N CA 0.317 53.305 53.050 -0.105 0.000 0.874 305 N CB -0.053 38.415 38.487 -0.032 0.000 0.995 305 N HN 0.619 nan 8.380 nan 0.000 0.498 306 N N -0.878 117.749 118.700 -0.122 0.000 2.273 306 N HA 0.021 4.762 4.740 0.000 0.000 0.231 306 N C -0.871 174.440 175.510 -0.331 0.000 1.134 306 N CA -0.364 52.577 53.050 -0.182 0.000 0.856 306 N CB 0.002 38.493 38.487 0.007 0.000 1.068 306 N HN -0.036 nan 8.380 nan 0.000 0.510 307 Y N 1.150 121.199 120.300 -0.418 0.000 2.518 307 Y HA 0.295 4.845 4.550 0.000 0.000 0.344 307 Y C -0.729 174.955 175.900 -0.360 0.000 0.982 307 Y CA -0.862 57.080 58.100 -0.264 0.000 1.234 307 Y CB 0.110 38.439 38.460 -0.218 0.000 1.114 307 Y HN 0.143 nan 8.280 nan 0.000 0.515 308 W N 2.693 124.037 121.300 0.074 0.000 2.433 308 W HA 0.596 5.256 4.660 0.000 0.000 0.315 308 W C 0.501 177.095 176.519 0.124 0.000 1.087 308 W CA -0.244 57.151 57.345 0.082 0.000 1.205 308 W CB 1.429 30.918 29.460 0.048 0.000 1.288 308 W HN 0.851 nan 8.180 nan 0.000 0.504 309 G N 2.021 111.050 108.800 0.381 0.000 2.757 309 G HA2 -0.268 3.692 3.960 0.000 0.000 0.638 309 G HA3 -0.268 3.692 3.960 0.000 0.000 0.638 309 G C -1.290 173.817 174.900 0.345 0.000 1.344 309 G CA -1.137 44.176 45.100 0.356 0.000 0.855 309 G HN 0.727 nan 8.290 nan 0.000 0.537 310 W N 1.096 122.495 121.300 0.166 0.000 2.190 310 W HA 0.518 5.178 4.660 0.000 0.000 0.330 310 W C 0.820 177.396 176.519 0.094 0.000 1.299 310 W CA 1.907 59.332 57.345 0.134 0.000 1.215 310 W CB 0.646 30.174 29.460 0.112 0.000 1.147 310 W HN 2.346 nan 8.180 nan 0.000 0.563 311 G N 3.105 111.457 108.800 -0.748 0.000 2.788 311 G HA2 0.387 4.347 3.960 0.000 0.000 0.686 311 G HA3 0.387 4.347 3.960 0.000 0.000 0.686 311 G C 0.487 175.152 174.900 -0.392 0.000 1.147 311 G CA -0.050 44.538 45.100 -0.853 0.000 0.755 311 G HN 2.046 nan 8.290 nan 0.000 0.634 312 G N 0.820 109.362 108.800 -0.431 0.000 2.302 312 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 312 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 312 G C 1.406 176.001 174.900 -0.508 0.000 0.995 312 G CA 1.575 46.499 45.100 -0.294 0.000 0.622 312 G HN 2.234 nan 8.290 nan 0.000 0.538 313 E N 1.959 121.746 120.200 -0.688 0.000 2.150 313 E HA -0.138 4.212 4.350 0.000 0.000 0.193 313 E C 1.779 177.968 176.600 -0.685 0.000 0.985 313 E CA 1.944 57.711 56.400 -1.056 0.000 0.814 313 E CB -0.612 28.652 29.700 -0.727 0.000 0.752 313 E HN 0.582 nan 8.360 nan 0.000 0.466 314 D N 1.263 121.374 120.400 -0.483 0.000 2.183 314 D HA -0.170 4.470 4.640 0.000 0.000 0.203 314 D C 1.274 177.431 176.300 -0.238 0.000 0.969 314 D CA 0.891 54.670 54.000 -0.368 0.000 0.842 314 D CB -0.488 40.112 40.800 -0.333 0.000 0.957 314 D HN 0.120 nan 8.370 nan 0.000 0.484 315 D N 0.865 121.134 120.400 -0.218 0.000 2.144 315 D HA -0.151 4.489 4.640 0.000 0.000 0.200 315 D C 1.688 177.926 176.300 -0.103 0.000 0.978 315 D CA 0.818 54.755 54.000 -0.104 0.000 0.833 315 D CB -0.234 40.522 40.800 -0.074 0.000 0.961 315 D HN 0.326 nan 8.370 nan 0.000 0.470 316 D N 0.891 121.147 120.400 -0.240 0.000 2.117 316 D HA -0.126 4.514 4.640 0.000 0.000 0.197 316 D C 2.279 178.456 176.300 -0.206 0.000 0.987 316 D CA 0.588 54.466 54.000 -0.203 0.000 0.829 316 D CB 0.068 40.632 40.800 -0.392 0.000 0.961 316 D HN 0.195 nan 8.370 nan 0.000 0.460 317 I N 0.171 120.570 120.570 -0.286 0.000 2.226 317 I HA -0.226 3.945 4.170 0.000 0.000 0.245 317 I C 2.422 178.369 176.117 -0.283 0.000 1.100 317 I CA 0.621 61.753 61.300 -0.280 0.000 1.374 317 I CB -0.415 37.325 38.000 -0.433 0.000 1.057 317 I HN 0.003 nan 8.210 nan 0.000 0.413 318 F N 2.461 122.168 119.950 -0.406 0.000 2.095 318 F HA -0.279 4.249 4.527 0.000 0.000 0.298 318 F C 2.323 177.823 175.800 -0.500 0.000 1.104 318 F CA 1.841 59.514 58.000 -0.545 0.000 1.232 318 F CB -0.407 38.353 39.000 -0.400 0.000 0.987 318 F HN 0.071 nan 8.300 nan 0.000 0.475 319 N N 0.800 119.320 118.700 -0.300 0.000 2.104 319 N HA -0.175 4.566 4.740 0.000 0.000 0.190 319 N C 1.903 176.884 175.510 -0.881 0.000 1.024 319 N CA 1.624 54.254 53.050 -0.700 0.000 0.853 319 N CB -0.525 37.708 38.487 -0.423 0.000 1.008 319 N HN 0.404 nan 8.380 nan 0.000 0.424 320 R N 0.534 120.793 120.500 -0.403 0.000 2.083 320 R HA -0.015 4.325 4.340 0.000 0.000 0.237 320 R C 2.320 178.457 176.300 -0.271 0.000 1.137 320 R CA 0.882 56.866 56.100 -0.193 0.000 0.951 320 R CB -0.545 29.678 30.300 -0.128 0.000 0.851 320 R HN 0.226 nan 8.270 nan 0.000 0.434 321 L N 0.197 121.173 121.223 -0.411 0.000 2.017 321 L HA -0.183 4.157 4.340 0.000 0.000 0.208 321 L C 2.445 179.058 176.870 -0.427 0.000 1.073 321 L CA 1.086 55.684 54.840 -0.404 0.000 0.745 321 L CB -0.494 41.239 42.059 -0.543 0.000 0.894 321 L HN 0.032 nan 8.230 nan 0.000 0.432 322 V N -0.706 118.811 119.914 -0.662 0.000 2.427 322 V HA -0.264 3.856 4.120 0.000 0.000 0.248 322 V C 2.166 178.107 176.094 -0.255 0.000 1.051 322 V CA 1.734 63.701 62.300 -0.554 0.000 1.048 322 V CB -0.581 30.771 31.823 -0.786 0.000 0.666 322 V HN 0.310 nan 8.190 nan 0.000 0.456 323 F N -0.585 119.242 119.950 -0.204 0.000 2.365 323 F HA -0.054 4.473 4.527 0.000 0.000 0.300 323 F C 2.166 177.897 175.800 -0.114 0.000 1.090 323 F CA 0.396 58.317 58.000 -0.131 0.000 1.408 323 F CB 0.034 38.969 39.000 -0.107 0.000 1.060 323 F HN 0.024 nan 8.300 nan 0.000 0.534 324 R N 0.486 121.002 120.500 0.027 0.000 2.426 324 R HA 0.193 4.533 4.340 0.000 0.000 0.263 324 R C 1.176 177.455 176.300 -0.034 0.000 0.961 324 R CA 0.521 56.616 56.100 -0.009 0.000 1.086 324 R CB -0.215 30.063 30.300 -0.037 0.000 1.186 324 R HN 0.322 nan 8.270 nan 0.000 0.537 325 G N 1.111 109.885 108.800 -0.044 0.000 2.148 325 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 325 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 325 G C 0.212 175.069 174.900 -0.071 0.000 0.981 325 G CA 0.356 45.427 45.100 -0.048 0.000 0.670 325 G HN 0.248 nan 8.290 nan 0.000 0.528 326 M N 0.079 119.607 119.600 -0.120 0.000 2.494 326 M HA 0.665 5.146 4.480 0.000 0.000 0.300 326 M C 0.564 176.759 176.300 -0.174 0.000 1.189 326 M CA -0.512 54.715 55.300 -0.123 0.000 0.982 326 M CB 1.961 34.485 32.600 -0.126 0.000 1.534 326 M HN 0.167 nan 8.290 nan 0.000 0.488 327 S N 0.505 116.129 115.700 -0.126 0.000 2.634 327 S HA 0.672 5.142 4.470 0.000 0.000 0.296 327 S C -0.969 173.568 174.600 -0.105 0.000 1.104 327 S CA -0.860 57.265 58.200 -0.125 0.000 0.920 327 S CB 1.010 64.178 63.200 -0.054 0.000 1.111 327 S HN 0.472 nan 8.310 nan 0.000 0.493 328 I N 3.154 123.678 120.570 -0.075 0.000 2.342 328 I HA 0.329 4.499 4.170 0.000 0.000 0.291 328 I C 0.671 176.815 176.117 0.044 0.000 1.010 328 I CA -0.134 61.165 61.300 -0.002 0.000 1.308 328 I CB 0.928 38.971 38.000 0.072 0.000 1.400 328 I HN 0.566 nan 8.210 nan 0.000 0.488 329 S N 7.851 123.578 115.700 0.045 0.000 2.541 329 S HA 0.677 5.147 4.470 0.000 0.000 0.283 329 S C -0.283 174.285 174.600 -0.054 0.000 1.196 329 S CA -0.574 57.606 58.200 -0.033 0.000 1.062 329 S CB 0.983 64.121 63.200 -0.104 0.000 1.009 329 S HN 0.628 nan 8.310 nan 0.000 0.502 330 R N 2.784 123.234 120.500 -0.084 0.000 2.698 330 R HA 0.519 4.859 4.340 0.000 0.000 0.275 330 R C -2.649 173.585 176.300 -0.110 0.000 1.001 330 R CA -1.726 54.328 56.100 -0.077 0.000 0.896 330 R CB 1.758 32.075 30.300 0.029 0.000 1.218 330 R HN 0.533 nan 8.270 nan 0.000 0.462 331 P HA 0.083 nan 4.420 nan 0.000 0.277 331 P C -1.068 176.222 177.300 -0.017 0.000 1.271 331 P CA -0.573 62.490 63.100 -0.061 0.000 0.795 331 P CB 0.452 32.130 31.700 -0.037 0.000 1.101 332 N N -0.985 117.720 118.700 0.008 0.000 2.354 332 N HA 0.153 4.893 4.740 0.000 0.000 0.246 332 N C 1.174 176.698 175.510 0.023 0.000 1.285 332 N CA -0.019 53.042 53.050 0.018 0.000 0.925 332 N CB -0.388 38.113 38.487 0.024 0.000 1.174 332 N HN 0.385 nan 8.380 nan 0.000 0.478 333 A N 0.303 123.142 122.820 0.031 0.000 1.978 333 A HA -0.123 4.197 4.320 0.000 0.000 0.220 333 A C 1.970 179.580 177.584 0.044 0.000 1.170 333 A CA 1.724 53.789 52.037 0.046 0.000 0.636 333 A CB -1.011 18.022 19.000 0.055 0.000 0.810 333 A HN 0.498 nan 8.150 nan 0.000 0.448 334 V N -0.825 119.102 119.914 0.022 0.000 2.283 334 V HA -0.176 3.945 4.120 0.000 0.000 0.243 334 V C 2.503 178.599 176.094 0.003 0.000 1.039 334 V CA 1.794 64.096 62.300 0.002 0.000 1.016 334 V CB -0.717 31.096 31.823 -0.016 0.000 0.650 334 V HN 0.343 nan 8.190 nan 0.000 0.449 335 V N 1.033 120.955 119.914 0.013 0.000 2.594 335 V HA -0.121 4.000 4.120 0.000 0.000 0.253 335 V C 2.286 178.399 176.094 0.031 0.000 1.069 335 V CA 1.969 64.282 62.300 0.022 0.000 1.082 335 V CB -0.972 30.888 31.823 0.062 0.000 0.680 335 V HN 0.627 nan 8.190 nan 0.000 0.469 336 G N -0.645 108.172 108.800 0.029 0.000 3.181 336 G HA2 0.001 3.961 3.960 0.000 0.000 0.219 336 G HA3 0.001 3.961 3.960 0.000 0.000 0.219 336 G C 0.602 175.532 174.900 0.050 0.000 1.182 336 G CA 0.043 45.157 45.100 0.024 0.000 0.791 336 G HN 0.440 nan 8.290 nan 0.000 0.537 337 T N 1.682 116.279 114.554 0.072 0.000 2.902 337 T HA 0.364 4.714 4.350 0.000 0.000 0.301 337 T C 0.067 174.826 174.700 0.097 0.000 1.012 337 T CA 0.704 62.883 62.100 0.130 0.000 1.151 337 T CB 0.932 69.879 68.868 0.132 0.000 0.946 337 T HN 0.039 nan 8.240 nan 0.000 0.542 338 T N 4.518 119.134 114.554 0.103 0.000 2.912 338 T HA 0.437 4.787 4.350 0.000 0.000 0.299 338 T C -0.170 174.564 174.700 0.056 0.000 1.052 338 T CA -0.881 61.262 62.100 0.071 0.000 0.996 338 T CB 1.579 70.491 68.868 0.073 0.000 1.070 338 T HN 0.384 nan 8.240 nan 0.000 0.465 339 R N 1.717 122.261 120.500 0.072 0.000 2.407 339 R HA 0.357 4.697 4.340 0.000 0.000 0.303 339 R C -0.421 175.968 176.300 0.150 0.000 0.981 339 R CA -0.770 55.397 56.100 0.111 0.000 0.905 339 R CB 1.080 31.469 30.300 0.148 0.000 1.099 339 R HN 0.646 nan 8.270 nan 0.000 0.459 340 H N 4.280 123.334 119.070 -0.027 0.000 2.459 340 H HA 0.251 4.807 4.556 0.000 0.000 0.332 340 H C -0.380 174.827 175.328 -0.203 0.000 1.094 340 H CA -0.674 55.304 56.048 -0.117 0.000 1.224 340 H CB 0.943 30.595 29.762 -0.183 0.000 1.449 340 H HN 0.502 nan 8.280 nan 0.000 0.484 341 I N 6.416 126.434 120.570 -0.921 0.000 2.406 341 I HA 0.060 4.230 4.170 0.000 0.000 0.293 341 I C 0.811 176.481 176.117 -0.745 0.000 1.101 341 I CA -0.057 60.605 61.300 -1.064 0.000 1.334 341 I CB 0.051 37.184 38.000 -1.446 0.000 1.421 341 I HN 0.398 nan 8.210 nan 0.000 0.513 342 R N 5.542 125.836 120.500 -0.343 0.000 2.537 342 R HA 0.084 4.424 4.340 0.000 0.000 0.281 342 R C -0.433 175.813 176.300 -0.090 0.000 0.988 342 R CA 0.381 56.378 56.100 -0.173 0.000 1.077 342 R CB -0.003 30.254 30.300 -0.072 0.000 0.932 342 R HN 0.683 nan 8.270 nan 0.000 0.409 343 H N -1.850 117.213 119.070 -0.012 0.000 3.037 343 H HA 0.340 4.897 4.556 0.000 0.000 0.355 343 H C -0.943 174.404 175.328 0.031 0.000 1.263 343 H CA -1.049 55.024 56.048 0.042 0.000 1.129 343 H CB 0.760 30.609 29.762 0.144 0.000 1.861 343 H HN 0.532 nan 8.280 nan 0.000 0.546 344 S N 1.062 116.860 115.700 0.165 0.000 2.645 344 S HA 0.404 4.874 4.470 0.000 0.000 0.266 344 S C 0.168 174.881 174.600 0.188 0.000 1.258 344 S CA -1.159 57.093 58.200 0.086 0.000 0.990 344 S CB 0.785 64.009 63.200 0.040 0.000 0.967 344 S HN 0.709 nan 8.310 nan 0.000 0.556 345 R N 1.051 121.596 120.500 0.074 0.000 2.623 345 R HA 0.163 4.503 4.340 0.000 0.000 0.271 345 R C -0.617 175.698 176.300 0.025 0.000 1.043 345 R CA 0.125 56.261 56.100 0.059 0.000 1.083 345 R CB -0.068 30.219 30.300 -0.021 0.000 0.974 345 R HN 0.687 nan 8.270 nan 0.000 0.436 346 D N 1.375 121.770 120.400 -0.008 0.000 2.329 346 D HA 0.129 4.769 4.640 0.000 0.000 0.246 346 D C -0.124 176.150 176.300 -0.043 0.000 1.111 346 D CA -0.181 53.775 54.000 -0.074 0.000 0.941 346 D CB 0.959 41.656 40.800 -0.172 0.000 1.169 346 D HN 0.127 nan 8.370 nan 0.000 0.441 347 K N 1.028 121.403 120.400 -0.043 0.000 2.107 347 K HA 0.227 4.547 4.320 0.000 0.000 0.251 347 K C 0.041 176.646 176.600 0.009 0.000 1.012 347 K CA -0.713 55.568 56.287 -0.010 0.000 0.920 347 K CB 0.582 33.077 32.500 -0.008 0.000 1.033 347 K HN 0.242 nan 8.250 nan 0.000 0.478 348 K N 0.888 121.317 120.400 0.048 0.000 3.160 348 K HA -0.210 4.110 4.320 0.000 0.000 0.280 348 K C -0.491 176.207 176.600 0.162 0.000 1.154 348 K CA 0.818 57.165 56.287 0.100 0.000 0.822 348 K CB -1.696 30.867 32.500 0.105 0.000 1.239 348 K HN 0.740 nan 8.250 nan 0.000 0.489 349 N N 0.870 119.655 118.700 0.142 0.000 2.547 349 N HA 0.022 4.762 4.740 0.000 0.000 0.285 349 N C -0.865 174.783 175.510 0.230 0.000 1.600 349 N CA -0.179 53.009 53.050 0.229 0.000 0.872 349 N CB 0.628 39.218 38.487 0.172 0.000 1.412 349 N HN 0.021 nan 8.380 nan 0.000 0.489 350 E N 0.768 121.072 120.200 0.173 0.000 2.413 350 E HA 0.113 4.463 4.350 0.000 0.000 0.263 350 E C -2.234 174.497 176.600 0.220 0.000 1.015 350 E CA -1.397 55.085 56.400 0.138 0.000 0.916 350 E CB -0.083 29.677 29.700 0.099 0.000 0.947 350 E HN 0.270 nan 8.360 nan 0.000 0.440 351 P HA -0.116 nan 4.420 nan 0.000 0.260 351 P C -0.069 177.391 177.300 0.267 0.000 1.172 351 P CA 0.332 63.632 63.100 0.334 0.000 0.760 351 P CB 0.261 32.081 31.700 0.200 0.000 0.773 352 N N 5.497 124.363 118.700 0.276 0.000 2.405 352 N HA 0.076 4.816 4.740 0.000 0.000 0.260 352 N C -1.665 173.930 175.510 0.141 0.000 1.152 352 N CA -2.056 51.105 53.050 0.186 0.000 0.948 352 N CB 0.202 38.788 38.487 0.164 0.000 1.111 352 N HN 0.177 nan 8.380 nan 0.000 0.485 353 P HA -0.082 nan 4.420 nan 0.000 0.220 353 P C 0.320 177.711 177.300 0.152 0.000 1.148 353 P CA 1.265 64.461 63.100 0.160 0.000 0.803 353 P CB 0.270 32.045 31.700 0.125 0.000 0.782 354 Q N -0.720 119.134 119.800 0.089 0.000 2.403 354 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 354 Q C 2.066 178.068 176.000 0.004 0.000 0.932 354 Q CA -0.017 55.819 55.803 0.055 0.000 0.945 354 Q CB -0.235 28.507 28.738 0.007 0.000 1.045 354 Q HN 0.398 nan 8.270 nan 0.000 0.511 355 R N 0.221 120.690 120.500 -0.051 0.000 2.091 355 R HA -0.153 4.187 4.340 0.000 0.000 0.238 355 R C 1.330 177.548 176.300 -0.137 0.000 1.136 355 R CA 1.617 57.639 56.100 -0.130 0.000 0.959 355 R CB -0.729 29.429 30.300 -0.237 0.000 0.856 355 R HN 0.149 nan 8.270 nan 0.000 0.437 356 F N 1.760 121.773 119.950 0.104 0.000 2.186 356 F HA -0.112 4.415 4.527 0.000 0.000 0.299 356 F C 2.229 178.091 175.800 0.102 0.000 1.090 356 F CA 1.658 59.710 58.000 0.088 0.000 1.307 356 F CB -0.450 38.587 39.000 0.063 0.000 1.019 356 F HN 0.166 nan 8.300 nan 0.000 0.489 357 D N -0.007 120.551 120.400 0.263 0.000 2.117 357 D HA -0.126 4.514 4.640 0.000 0.000 0.198 357 D C 2.257 178.716 176.300 0.266 0.000 0.982 357 D CA 1.175 55.320 54.000 0.242 0.000 0.828 357 D CB 0.048 40.941 40.800 0.155 0.000 0.967 357 D HN 0.063 nan 8.370 nan 0.000 0.464 358 R N 0.083 120.653 120.500 0.116 0.000 2.075 358 R HA -0.035 4.305 4.340 0.000 0.000 0.232 358 R C 2.583 179.032 176.300 0.247 0.000 1.126 358 R CA 1.496 57.640 56.100 0.074 0.000 0.963 358 R CB -0.583 29.519 30.300 -0.331 0.000 0.858 358 R HN 0.475 nan 8.270 nan 0.000 0.435 359 I N -2.318 118.407 120.570 0.259 0.000 2.756 359 I HA 0.018 4.188 4.170 0.000 0.000 0.262 359 I C 1.996 178.221 176.117 0.180 0.000 1.225 359 I CA 1.246 62.684 61.300 0.230 0.000 1.472 359 I CB -0.265 37.818 38.000 0.138 0.000 1.094 359 I HN -0.062 nan 8.210 nan 0.000 0.454 360 A N 0.516 123.432 122.820 0.160 0.000 2.167 360 A HA -0.035 4.286 4.320 0.000 0.000 0.214 360 A C 1.228 178.695 177.584 -0.195 0.000 1.151 360 A CA 0.869 52.909 52.037 0.006 0.000 0.735 360 A CB -0.897 18.082 19.000 -0.034 0.000 0.802 360 A HN 0.671 nan 8.150 nan 0.000 0.467 361 H N -1.854 117.282 119.070 0.110 0.000 2.581 361 H HA 0.182 4.738 4.556 0.000 0.000 0.275 361 H C 1.515 176.902 175.328 0.099 0.000 1.126 361 H CA 0.518 56.612 56.048 0.076 0.000 1.097 361 H CB 0.176 29.963 29.762 0.042 0.000 1.626 361 H HN 0.274 nan 8.280 nan 0.000 0.565 362 T N 0.220 114.923 114.554 0.249 0.000 2.665 362 T HA -0.251 4.099 4.350 0.000 0.000 0.268 362 T C 2.018 176.850 174.700 0.219 0.000 1.035 362 T CA 1.682 63.946 62.100 0.273 0.000 1.151 362 T CB 0.105 69.175 68.868 0.337 0.000 0.862 362 T HN 0.414 nan 8.240 nan 0.000 0.438 363 K N 0.690 121.149 120.400 0.097 0.000 2.063 363 K HA -0.195 4.125 4.320 0.000 0.000 0.208 363 K C 2.080 178.612 176.600 -0.114 0.000 1.048 363 K CA 1.635 57.757 56.287 -0.275 0.000 0.928 363 K CB -0.017 31.991 32.500 -0.819 0.000 0.713 363 K HN 0.249 nan 8.250 nan 0.000 0.442 364 E N -0.639 119.539 120.200 -0.036 0.000 2.216 364 E HA -0.088 4.262 4.350 0.000 0.000 0.192 364 E C 1.789 178.404 176.600 0.025 0.000 0.988 364 E CA 1.649 58.050 56.400 0.001 0.000 0.834 364 E CB 0.107 29.841 29.700 0.058 0.000 0.772 364 E HN 0.564 nan 8.360 nan 0.000 0.479 365 T N -1.748 112.840 114.554 0.057 0.000 3.037 365 T HA 0.034 4.384 4.350 0.000 0.000 0.252 365 T C 1.907 176.631 174.700 0.039 0.000 1.073 365 T CA 0.438 62.568 62.100 0.049 0.000 1.091 365 T CB -0.234 68.675 68.868 0.068 0.000 0.935 365 T HN 0.226 nan 8.240 nan 0.000 0.488 366 M N 0.948 120.577 119.600 0.048 0.000 2.202 366 M HA 0.091 4.571 4.480 0.000 0.000 0.262 366 M C 1.928 178.222 176.300 -0.009 0.000 1.063 366 M CA 1.588 56.903 55.300 0.025 0.000 1.097 366 M CB -1.004 31.623 32.600 0.044 0.000 1.382 366 M HN 0.136 nan 8.290 nan 0.000 0.413 367 L N 0.877 122.094 121.223 -0.010 0.000 2.201 367 L HA -0.071 4.269 4.340 0.000 0.000 0.212 367 L C 2.363 179.222 176.870 -0.018 0.000 1.105 367 L CA 1.412 56.239 54.840 -0.021 0.000 0.775 367 L CB -0.442 41.604 42.059 -0.022 0.000 0.913 367 L HN 0.631 nan 8.230 nan 0.000 0.440 368 S N -3.740 111.955 115.700 -0.008 0.000 2.559 368 S HA 0.101 4.571 4.470 0.000 0.000 0.226 368 S C 0.293 174.894 174.600 0.002 0.000 1.000 368 S CA -0.569 57.629 58.200 -0.003 0.000 0.948 368 S CB 0.320 63.520 63.200 0.000 0.000 0.870 368 S HN 0.219 nan 8.310 nan 0.000 0.497 369 D N 0.229 120.630 120.400 0.001 0.000 2.505 369 D HA 0.593 5.233 4.640 0.000 0.000 0.250 369 D C 0.138 176.431 176.300 -0.012 0.000 1.164 369 D CA 0.218 54.223 54.000 0.009 0.000 0.870 369 D CB 1.395 42.211 40.800 0.026 0.000 1.160 369 D HN 0.407 nan 8.370 nan 0.000 0.549 370 G N 2.452 111.239 108.800 -0.022 0.000 2.534 370 G HA2 -0.111 3.849 3.960 0.000 0.000 0.142 370 G HA3 -0.111 3.849 3.960 0.000 0.000 0.142 370 G C 0.293 175.161 174.900 -0.055 0.000 1.178 370 G CA -0.084 44.977 45.100 -0.065 0.000 1.037 370 G HN 0.408 nan 8.290 nan 0.000 0.474 371 L N 1.857 123.012 121.223 -0.113 0.000 2.079 371 L HA -0.003 4.337 4.340 0.000 0.000 0.210 371 L C 2.512 179.391 176.870 0.015 0.000 1.081 371 L CA 3.080 57.898 54.840 -0.037 0.000 0.752 371 L CB -0.827 41.183 42.059 -0.081 0.000 0.896 371 L HN 0.700 nan 8.230 nan 0.000 0.433 372 N N -1.457 117.237 118.700 -0.010 0.000 2.550 372 N HA -0.097 4.644 4.740 0.000 0.000 0.186 372 N C 1.111 176.633 175.510 0.021 0.000 1.110 372 N CA 1.053 54.109 53.050 0.010 0.000 0.912 372 N CB -0.573 37.912 38.487 -0.004 0.000 0.968 372 N HN 0.505 nan 8.380 nan 0.000 0.448 373 S N -1.424 114.292 115.700 0.026 0.000 2.819 373 S HA 0.256 4.726 4.470 0.000 0.000 0.249 373 S C 0.039 174.677 174.600 0.063 0.000 1.030 373 S CA -0.851 57.371 58.200 0.038 0.000 1.052 373 S CB -0.414 62.805 63.200 0.031 0.000 1.017 373 S HN 0.161 nan 8.310 nan 0.000 0.576 374 L N 4.094 125.367 121.223 0.083 0.000 2.410 374 L HA 0.581 4.921 4.340 0.000 0.000 0.273 374 L C -0.157 176.812 176.870 0.165 0.000 1.144 374 L CA 0.996 55.923 54.840 0.144 0.000 0.863 374 L CB 0.636 42.808 42.059 0.188 0.000 1.140 374 L HN 0.465 nan 8.230 nan 0.000 0.463 375 T N 2.479 117.151 114.554 0.196 0.000 2.912 375 T HA 0.779 5.129 4.350 0.000 0.000 0.299 375 T C -0.843 174.009 174.700 0.254 0.000 1.052 375 T CA -0.526 61.644 62.100 0.116 0.000 0.996 375 T CB 1.493 70.399 68.868 0.065 0.000 1.070 375 T HN 0.709 nan 8.240 nan 0.000 0.465 376 Y N -0.823 119.515 120.300 0.062 0.000 2.779 376 Y HA 0.763 5.313 4.550 0.000 0.000 0.340 376 Y C -1.601 174.336 175.900 0.062 0.000 1.252 376 Y CA -1.350 56.791 58.100 0.069 0.000 1.072 376 Y CB 1.279 39.779 38.460 0.067 0.000 1.343 376 Y HN 0.757 nan 8.280 nan 0.000 0.450 377 Q N 1.481 121.426 119.800 0.242 0.000 2.290 377 Q HA 0.592 4.932 4.340 0.000 0.000 0.269 377 Q C -1.962 174.174 176.000 0.227 0.000 1.016 377 Q CA -0.768 55.117 55.803 0.138 0.000 0.754 377 Q CB 2.097 30.888 28.738 0.088 0.000 1.247 377 Q HN 0.759 nan 8.270 nan 0.000 0.451 378 V N 6.691 126.743 119.914 0.230 0.000 2.521 378 V HA 0.057 4.177 4.120 0.000 0.000 0.286 378 V C 1.061 177.235 176.094 0.134 0.000 1.034 378 V CA 0.399 62.825 62.300 0.211 0.000 1.045 378 V CB 0.534 32.480 31.823 0.205 0.000 0.974 378 V HN 0.896 nan 8.190 nan 0.000 0.480 379 L N 2.561 123.858 121.223 0.124 0.000 2.463 379 L HA 0.380 4.721 4.340 0.000 0.000 0.219 379 L C 0.366 177.285 176.870 0.082 0.000 1.088 379 L CA 0.581 55.479 54.840 0.096 0.000 0.849 379 L CB 0.240 42.357 42.059 0.097 0.000 1.012 379 L HN 0.665 nan 8.230 nan 0.000 0.468 380 D N -1.656 118.798 120.400 0.089 0.000 2.685 380 D HA 0.331 4.971 4.640 0.000 0.000 0.236 380 D C -1.526 174.816 176.300 0.070 0.000 1.233 380 D CA -0.130 53.911 54.000 0.068 0.000 0.760 380 D CB 2.629 43.468 40.800 0.065 0.000 1.410 380 D HN -0.357 nan 8.370 nan 0.000 0.439 381 V N 2.768 122.706 119.914 0.040 0.000 2.482 381 V HA 0.473 4.594 4.120 0.000 0.000 0.295 381 V C -0.709 175.358 176.094 -0.044 0.000 1.026 381 V CA -0.556 61.762 62.300 0.030 0.000 0.856 381 V CB 1.665 33.516 31.823 0.046 0.000 1.001 381 V HN 0.432 nan 8.190 nan 0.000 0.424 382 Q N 4.529 124.270 119.800 -0.099 0.000 2.330 382 Q HA 0.586 4.926 4.340 0.000 0.000 0.269 382 Q C -0.899 174.839 176.000 -0.436 0.000 1.022 382 Q CA -0.899 54.723 55.803 -0.302 0.000 0.796 382 Q CB 2.685 31.195 28.738 -0.381 0.000 1.271 382 Q HN 0.503 nan 8.270 nan 0.000 0.450 383 R N 2.572 122.799 120.500 -0.454 0.000 2.207 383 R HA 0.354 4.694 4.340 0.000 0.000 0.334 383 R C -0.958 175.003 176.300 -0.565 0.000 1.013 383 R CA -0.196 55.669 56.100 -0.392 0.000 0.858 383 R CB 0.263 30.425 30.300 -0.228 0.000 1.094 383 R HN 0.598 nan 8.270 nan 0.000 0.457 384 Y N 2.423 122.499 120.300 -0.373 0.000 2.568 384 Y HA 0.251 4.801 4.550 0.000 0.000 0.327 384 Y C -1.161 174.574 175.900 -0.275 0.000 1.163 384 Y CA -2.370 55.486 58.100 -0.407 0.000 1.219 384 Y CB 1.171 39.149 38.460 -0.803 0.000 1.308 384 Y HN 0.346 nan 8.280 nan 0.000 0.503 385 P HA -0.168 nan 4.420 nan 0.000 0.216 385 P C 0.746 178.045 177.300 -0.001 0.000 1.150 385 P CA 1.816 64.908 63.100 -0.013 0.000 0.843 385 P CB 0.245 31.947 31.700 0.003 0.000 0.787 386 L N -3.804 117.471 121.223 0.086 0.000 2.640 386 L HA 0.228 4.568 4.340 0.000 0.000 0.230 386 L C 0.125 177.311 176.870 0.527 0.000 1.123 386 L CA -0.399 54.585 54.840 0.241 0.000 0.900 386 L CB -0.108 42.145 42.059 0.323 0.000 1.146 386 L HN 0.089 nan 8.230 nan 0.000 0.484 387 Y N -4.572 115.815 120.300 0.145 0.000 2.732 387 Y HA 0.432 4.983 4.550 0.000 0.000 0.342 387 Y C -0.957 174.951 175.900 0.013 0.000 1.203 387 Y CA -1.291 56.849 58.100 0.066 0.000 1.092 387 Y CB 0.629 39.122 38.460 0.055 0.000 1.345 387 Y HN -0.339 nan 8.280 nan 0.000 0.458 388 T N 2.766 117.309 114.554 -0.019 0.000 2.771 388 T HA 0.348 4.698 4.350 0.000 0.000 0.281 388 T C -1.069 173.697 174.700 0.110 0.000 0.982 388 T CA -0.554 61.487 62.100 -0.098 0.000 0.978 388 T CB 1.231 69.945 68.868 -0.257 0.000 0.930 388 T HN 0.651 nan 8.240 nan 0.000 0.447 389 Q N 3.713 123.592 119.800 0.132 0.000 2.333 389 Q HA 0.556 4.897 4.340 0.000 0.000 0.265 389 Q C -1.239 174.844 176.000 0.138 0.000 0.989 389 Q CA -0.589 55.336 55.803 0.204 0.000 0.842 389 Q CB 0.682 29.613 28.738 0.321 0.000 1.262 389 Q HN 0.639 nan 8.270 nan 0.000 0.451 390 I N 3.792 124.453 120.570 0.151 0.000 2.354 390 I HA 0.270 4.441 4.170 0.000 0.000 0.286 390 I C -0.458 175.740 176.117 0.136 0.000 1.007 390 I CA -0.545 60.839 61.300 0.139 0.000 1.167 390 I CB 1.887 39.978 38.000 0.151 0.000 1.320 390 I HN 0.555 nan 8.210 nan 0.000 0.458 391 T N 6.038 120.673 114.554 0.136 0.000 2.767 391 T HA 0.454 4.804 4.350 0.000 0.000 0.288 391 T C -0.457 174.326 174.700 0.138 0.000 0.963 391 T CA -0.366 61.822 62.100 0.146 0.000 1.019 391 T CB 1.804 70.760 68.868 0.148 0.000 0.923 391 T HN 0.317 nan 8.240 nan 0.000 0.468 392 V N 2.892 122.888 119.914 0.137 0.000 2.925 392 V HA 0.518 4.638 4.120 0.000 0.000 0.311 392 V C -1.519 174.663 176.094 0.146 0.000 1.104 392 V CA -0.994 61.393 62.300 0.146 0.000 0.954 392 V CB 2.352 34.239 31.823 0.106 0.000 1.022 392 V HN 0.844 nan 8.190 nan 0.000 0.427 393 D N 4.953 125.454 120.400 0.167 0.000 2.347 393 D HA 0.315 4.956 4.640 0.000 0.000 0.235 393 D C 0.780 177.195 176.300 0.192 0.000 1.149 393 D CA -0.267 53.828 54.000 0.158 0.000 0.850 393 D CB 1.030 41.911 40.800 0.135 0.000 1.061 393 D HN 0.626 nan 8.370 nan 0.000 0.487 394 I N 1.099 121.781 120.570 0.186 0.000 3.904 394 I HA 0.485 4.655 4.170 0.000 0.000 0.333 394 I C 0.987 177.286 176.117 0.304 0.000 1.361 394 I CA -0.410 61.019 61.300 0.215 0.000 1.116 394 I CB -0.195 37.872 38.000 0.113 0.000 1.028 394 I HN 0.443 nan 8.210 nan 0.000 0.398 395 G N 2.071 111.021 108.800 0.249 0.000 2.681 395 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 395 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 395 G C -0.186 174.794 174.900 0.133 0.000 1.353 395 G CA -0.149 45.076 45.100 0.208 0.000 0.872 395 G HN 0.732 nan 8.290 nan 0.000 0.557 396 T N -1.374 113.098 114.554 -0.137 0.000 2.901 396 T HA 0.822 5.172 4.350 0.000 0.000 0.293 396 T C -2.849 171.267 174.700 -0.974 0.000 1.084 396 T CA -0.721 61.018 62.100 -0.602 0.000 1.008 396 T CB 2.481 71.158 68.868 -0.319 0.000 1.170 396 T HN 0.835 nan 8.240 nan 0.000 0.509 397 P HA 0.291 nan 4.420 nan 0.000 0.272 397 P C -0.115 176.924 177.300 -0.435 0.000 1.223 397 P CA -0.233 62.185 63.100 -1.137 0.000 0.784 397 P CB 0.558 31.561 31.700 -1.161 0.000 0.923 398 S N 0.000 115.574 115.700 -0.209 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 398 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517