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 2xti_1_B DATA FIRST_RESID 113 DATA SEQUENCE GVKIRDLVKH RNERVCIKGW IHRMRRQGKS LMFFILRDGT GFLQVLLMDK DATA SEQUENCE LCQTYDALTV NTECTVEIYG AIKEVPXXXX APNGHELIAD FWKIIGNAPP DATA SEQUENCE GGIDNVLNEE ASVDKMLDNR HLVIRGENAA ALLRLRAAAT RAMREHFYNA DATA SEQUENCE GYVEVAPPTL VQTQVXXXST LFNLDYFGEQ SFLTQSSQLY LETCIPTLGD DATA SEQUENCE VFCIAQSYRA EKSRTRRHLA EYAHVEAECP FITLDDLMEK IEELVCDTVD DATA SEQUENCE RLLADEEAKK LLEHINPKFQ PPERPFLRME YKDAIKWLQE HNVENEFGNT DATA SEQUENCE FTYGEDIAEA AERFMTDTIN KPILLNRFPS EIKAFYMQRD AKDNTLTESV DATA SEQUENCE DLLMPGVGEI VGGSMRIWKF DELSKAFKNV EIDPKPYYWY LDQRLYGTCP DATA SEQUENCE HGGYGLGLER FICWLTNTNH IRDVCLYPRF VGRCVP 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 113 G C 0.000 174.889 174.900 -0.018 0.000 0.946 113 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 114 V N 2.728 122.606 119.914 -0.059 0.000 2.649 114 V HA 0.374 4.496 4.120 0.004 0.000 0.292 114 V C 0.179 176.253 176.094 -0.033 0.000 1.055 114 V CA -0.504 61.756 62.300 -0.066 0.000 1.023 114 V CB 1.532 33.243 31.823 -0.188 0.000 0.992 114 V HN 0.086 nan 8.190 nan 0.000 0.480 115 K N 3.617 124.013 120.400 -0.006 0.000 2.202 115 K HA 0.373 4.695 4.320 0.004 0.000 0.264 115 K C 1.185 177.787 176.600 0.003 0.000 1.010 115 K CA -0.302 55.987 56.287 0.003 0.000 0.940 115 K CB 1.054 33.560 32.500 0.009 0.000 0.983 115 K HN 0.439 nan 8.250 nan 0.000 0.475 116 I N 1.526 122.097 120.570 0.002 0.000 2.194 116 I HA -0.348 3.824 4.170 0.004 0.000 0.246 116 I C 2.429 178.569 176.117 0.038 0.000 1.093 116 I CA 1.557 62.868 61.300 0.018 0.000 1.355 116 I CB -0.252 37.747 38.000 -0.002 0.000 1.046 116 I HN 0.607 nan 8.210 nan 0.000 0.413 117 R N 0.597 121.104 120.500 0.011 0.000 2.241 117 R HA -0.152 4.191 4.340 0.004 0.000 0.224 117 R C 0.988 177.320 176.300 0.052 0.000 1.101 117 R CA 1.562 57.674 56.100 0.020 0.000 0.995 117 R CB -0.429 29.867 30.300 -0.006 0.000 0.870 117 R HN 0.355 nan 8.270 nan 0.000 0.463 118 D N 0.876 121.315 120.400 0.064 0.000 2.354 118 D HA 0.047 4.689 4.640 0.004 0.000 0.209 118 D C 1.864 178.252 176.300 0.147 0.000 1.015 118 D CA 0.303 54.362 54.000 0.097 0.000 0.867 118 D CB 0.193 41.057 40.800 0.106 0.000 0.933 118 D HN 0.262 nan 8.370 nan 0.000 0.520 119 L N 0.724 122.020 121.223 0.122 0.000 2.187 119 L HA -0.149 4.193 4.340 0.004 0.000 0.213 119 L C 2.367 179.275 176.870 0.062 0.000 1.100 119 L CA 0.487 55.373 54.840 0.076 0.000 0.765 119 L CB -0.462 41.567 42.059 -0.050 0.000 0.904 119 L HN -0.059 nan 8.230 nan 0.000 0.437 120 V N 0.649 120.662 119.914 0.165 0.000 2.453 120 V HA -0.286 3.836 4.120 0.004 0.000 0.252 120 V C 1.969 178.089 176.094 0.043 0.000 1.068 120 V CA 2.231 64.624 62.300 0.156 0.000 1.070 120 V CB -1.030 30.880 31.823 0.145 0.000 0.664 120 V HN 0.663 nan 8.190 nan 0.000 0.461 121 K N -0.679 119.720 120.400 -0.001 0.000 2.504 121 K HA 0.103 4.425 4.320 0.004 0.000 0.199 121 K C 0.553 176.942 176.600 -0.352 0.000 1.028 121 K CA 0.562 56.762 56.287 -0.145 0.000 1.164 121 K CB -0.245 32.150 32.500 -0.174 0.000 0.877 121 K HN 0.567 nan 8.250 nan 0.000 0.508 122 H N 0.206 119.242 119.070 -0.056 0.000 2.777 122 H HA 0.269 4.827 4.556 0.004 0.000 0.244 122 H C -0.785 174.477 175.328 -0.111 0.000 1.185 122 H CA -0.683 55.318 56.048 -0.078 0.000 0.945 122 H CB 0.608 30.315 29.762 -0.091 0.000 1.994 122 H HN 0.041 nan 8.280 nan 0.000 0.638 123 R N 1.571 122.057 120.500 -0.024 0.000 2.442 123 R HA 0.053 4.395 4.340 0.004 0.000 0.291 123 R C 0.283 176.568 176.300 -0.025 0.000 1.069 123 R CA 0.010 56.084 56.100 -0.044 0.000 1.022 123 R CB 0.247 30.539 30.300 -0.013 0.000 0.976 123 R HN 0.472 nan 8.270 nan 0.000 0.443 124 N N 0.404 119.084 118.700 -0.033 0.000 2.815 124 N HA -0.210 4.532 4.740 0.004 0.000 0.247 124 N C -0.601 174.899 175.510 -0.017 0.000 1.030 124 N CA 1.398 54.434 53.050 -0.023 0.000 0.881 124 N CB -0.615 37.865 38.487 -0.010 0.000 1.134 124 N HN 0.620 nan 8.380 nan 0.000 0.582 125 E N 0.211 120.406 120.200 -0.008 0.000 2.227 125 E HA 0.464 4.816 4.350 0.004 0.000 0.268 125 E C 0.134 176.708 176.600 -0.044 0.000 0.990 125 E CA -0.556 55.853 56.400 0.015 0.000 0.856 125 E CB 1.333 31.092 29.700 0.099 0.000 1.159 125 E HN 0.102 nan 8.360 nan 0.000 0.401 126 R N 1.100 121.558 120.500 -0.068 0.000 2.404 126 R HA 0.638 4.980 4.340 0.004 0.000 0.291 126 R C -1.303 174.823 176.300 -0.291 0.000 1.025 126 R CA -0.502 55.459 56.100 -0.232 0.000 0.991 126 R CB 1.111 31.301 30.300 -0.184 0.000 1.053 126 R HN 0.312 nan 8.270 nan 0.000 0.479 127 V N 3.291 122.896 119.914 -0.516 0.000 3.216 127 V HA 0.376 4.498 4.120 0.004 0.000 0.302 127 V C -1.599 174.298 176.094 -0.328 0.000 1.286 127 V CA -0.820 61.270 62.300 -0.349 0.000 1.048 127 V CB 2.235 33.849 31.823 -0.348 0.000 1.081 127 V HN 0.946 nan 8.190 nan 0.000 0.442 128 C N 6.451 125.725 119.300 -0.044 0.000 2.281 128 C HA 0.710 5.172 4.460 0.004 0.000 0.323 128 C C -0.689 174.292 174.990 -0.016 0.000 1.270 128 C CA -0.619 58.439 59.018 0.068 0.000 1.559 128 C CB -0.852 27.005 27.740 0.194 0.000 2.239 128 C HN 0.630 nan 8.230 nan 0.000 0.488 129 I N 5.511 126.065 120.570 -0.027 0.000 2.530 129 I HA 0.519 4.691 4.170 0.004 0.000 0.297 129 I C -0.049 176.069 176.117 0.002 0.000 1.011 129 I CA -0.450 60.838 61.300 -0.021 0.000 1.107 129 I CB 1.842 39.826 38.000 -0.026 0.000 1.285 129 I HN 0.665 nan 8.210 nan 0.000 0.436 130 K N 2.563 122.959 120.400 -0.006 0.000 2.340 130 K HA 0.876 5.198 4.320 0.004 0.000 0.244 130 K C -0.148 176.428 176.600 -0.039 0.000 0.973 130 K CA -0.720 55.547 56.287 -0.035 0.000 0.828 130 K CB 2.874 35.338 32.500 -0.060 0.000 1.226 130 K HN 0.915 nan 8.250 nan 0.000 0.437 131 G N 0.284 109.007 108.800 -0.127 0.000 2.333 131 G HA2 0.131 4.093 3.960 0.004 0.000 0.288 131 G HA3 0.131 4.093 3.960 0.004 0.000 0.288 131 G C -1.931 172.861 174.900 -0.180 0.000 1.286 131 G CA -0.964 44.095 45.100 -0.068 0.000 0.865 131 G HN 0.407 nan 8.290 nan 0.000 0.506 132 W N 0.072 121.386 121.300 0.024 0.000 2.512 132 W HA 0.560 5.222 4.660 0.003 0.000 0.335 132 W C -0.023 176.506 176.519 0.017 0.000 1.088 132 W CA -0.620 56.739 57.345 0.022 0.000 1.236 132 W CB 1.632 31.125 29.460 0.055 0.000 1.307 132 W HN 0.244 nan 8.180 nan 0.000 0.567 133 I N 2.647 123.285 120.570 0.114 0.000 2.294 133 I HA -0.076 4.096 4.170 0.004 0.000 0.295 133 I C 1.288 177.482 176.117 0.129 0.000 1.098 133 I CA 0.028 61.320 61.300 -0.013 0.000 1.277 133 I CB 0.367 38.180 38.000 -0.313 0.000 1.434 133 I HN 0.528 nan 8.210 nan 0.000 0.498 134 H N 7.471 126.614 119.070 0.122 0.000 2.307 134 H HA 0.161 4.720 4.556 0.004 0.000 0.303 134 H C 0.609 175.970 175.328 0.056 0.000 1.073 134 H CA 1.536 57.657 56.048 0.121 0.000 1.338 134 H CB 0.458 30.334 29.762 0.192 0.000 1.389 134 H HN 0.452 nan 8.280 nan 0.000 0.503 135 R N -0.512 120.050 120.500 0.102 0.000 2.930 135 R HA 0.544 4.886 4.340 0.004 0.000 0.257 135 R C -0.887 175.483 176.300 0.117 0.000 1.107 135 R CA -0.808 55.314 56.100 0.037 0.000 0.999 135 R CB 2.415 32.733 30.300 0.031 0.000 1.209 135 R HN 0.341 nan 8.270 nan 0.000 0.486 136 M N -0.895 118.778 119.600 0.121 0.000 2.895 136 M HA 0.575 5.057 4.480 0.004 0.000 0.271 136 M C -1.798 174.601 176.300 0.164 0.000 1.174 136 M CA -1.098 54.339 55.300 0.228 0.000 0.816 136 M CB 2.845 35.619 32.600 0.290 0.000 1.647 136 M HN 0.741 nan 8.290 nan 0.000 0.506 137 R N -0.030 120.592 120.500 0.203 0.000 2.753 137 R HA 0.690 5.032 4.340 0.004 0.000 0.272 137 R C -2.104 174.303 176.300 0.178 0.000 1.034 137 R CA -1.155 55.036 56.100 0.151 0.000 0.869 137 R CB 1.558 31.919 30.300 0.102 0.000 1.264 137 R HN 0.914 nan 8.270 nan 0.000 0.481 138 R N 1.013 121.589 120.500 0.126 0.000 2.589 138 R HA 0.316 4.658 4.340 0.004 0.000 0.293 138 R C -0.726 175.637 176.300 0.106 0.000 0.963 138 R CA -0.837 55.324 56.100 0.102 0.000 0.905 138 R CB 2.147 32.489 30.300 0.069 0.000 1.144 138 R HN 0.495 nan 8.270 nan 0.000 0.459 139 Q N 1.862 121.728 119.800 0.111 0.000 2.508 139 Q HA 0.273 4.615 4.340 0.004 0.000 0.247 139 Q C -0.005 176.029 176.000 0.056 0.000 1.047 139 Q CA -0.182 55.678 55.803 0.095 0.000 0.783 139 Q CB 1.874 30.699 28.738 0.145 0.000 1.172 139 Q HN 0.959 nan 8.270 nan 0.000 0.515 140 G N 2.410 111.236 108.800 0.043 0.000 2.645 140 G HA2 -0.319 3.643 3.960 0.004 0.000 0.239 140 G HA3 -0.319 3.643 3.960 0.004 0.000 0.239 140 G C 0.314 175.231 174.900 0.027 0.000 1.331 140 G CA 0.067 45.186 45.100 0.031 0.000 0.890 140 G HN 0.613 nan 8.290 nan 0.000 0.572 141 K N -0.820 119.593 120.400 0.022 0.000 2.358 141 K HA 0.295 4.617 4.320 0.004 0.000 0.197 141 K C 1.343 177.953 176.600 0.017 0.000 1.025 141 K CA 1.204 57.505 56.287 0.023 0.000 1.104 141 K CB 0.558 33.073 32.500 0.025 0.000 0.855 141 K HN 1.253 nan 8.250 nan 0.000 0.531 142 S N 0.357 116.060 115.700 0.005 0.000 2.741 142 S HA 0.374 4.846 4.470 0.004 0.000 0.247 142 S C -0.410 174.162 174.600 -0.046 0.000 1.050 142 S CA -0.672 57.523 58.200 -0.009 0.000 1.025 142 S CB -0.138 63.061 63.200 -0.002 0.000 0.897 142 S HN 0.232 nan 8.310 nan 0.000 0.508 143 L N 1.004 122.187 121.223 -0.067 0.000 2.611 143 L HA 0.775 5.117 4.340 0.004 0.000 0.260 143 L C -1.429 175.329 176.870 -0.187 0.000 0.924 143 L CA -0.397 54.347 54.840 -0.159 0.000 0.901 143 L CB 2.106 44.105 42.059 -0.100 0.000 1.369 143 L HN 0.524 nan 8.230 nan 0.000 0.415 144 M N 3.913 123.271 119.600 -0.403 0.000 2.520 144 M HA 0.680 5.162 4.480 0.004 0.000 0.283 144 M C -2.047 173.833 176.300 -0.700 0.000 1.237 144 M CA -0.253 54.833 55.300 -0.358 0.000 0.885 144 M CB 2.094 34.528 32.600 -0.277 0.000 1.727 144 M HN 0.503 nan 8.290 nan 0.000 0.468 145 F N 2.951 122.744 119.950 -0.262 0.000 2.556 145 F HA 0.678 5.207 4.527 0.003 0.000 0.314 145 F C -1.185 174.543 175.800 -0.119 0.000 1.106 145 F CA -0.456 57.398 58.000 -0.245 0.000 0.911 145 F CB 1.749 40.697 39.000 -0.087 0.000 1.190 145 F HN 0.294 nan 8.300 nan 0.000 0.448 146 F N 3.422 123.411 119.950 0.065 0.000 2.522 146 F HA 0.551 5.080 4.527 0.003 0.000 0.324 146 F C -0.277 175.581 175.800 0.097 0.000 1.077 146 F CA -1.756 56.269 58.000 0.042 0.000 0.944 146 F CB 1.257 40.229 39.000 -0.046 0.000 1.175 146 F HN 0.067 nan 8.300 nan 0.000 0.468 147 I N 4.095 124.855 120.570 0.316 0.000 2.306 147 I HA 0.218 4.391 4.170 0.004 0.000 0.288 147 I C -0.304 175.999 176.117 0.310 0.000 1.036 147 I CA -0.682 60.778 61.300 0.266 0.000 1.221 147 I CB 0.584 38.701 38.000 0.195 0.000 1.385 147 I HN 0.365 nan 8.210 nan 0.000 0.472 148 L N 8.363 129.757 121.223 0.286 0.000 2.371 148 L HA 0.452 4.794 4.340 0.004 0.000 0.272 148 L C 0.435 177.470 176.870 0.275 0.000 1.124 148 L CA 0.038 55.027 54.840 0.248 0.000 0.816 148 L CB 0.470 42.638 42.059 0.181 0.000 1.129 148 L HN 0.690 nan 8.230 nan 0.000 0.448 149 R N 1.202 121.858 120.500 0.260 0.000 2.750 149 R HA 0.634 4.977 4.340 0.004 0.000 0.281 149 R C -1.090 175.298 176.300 0.146 0.000 0.972 149 R CA -0.636 55.516 56.100 0.086 0.000 0.912 149 R CB 1.478 31.808 30.300 0.050 0.000 1.187 149 R HN 0.572 nan 8.270 nan 0.000 0.464 150 D N 0.976 121.389 120.400 0.022 0.000 2.582 150 D HA 0.167 4.809 4.640 0.004 0.000 0.246 150 D C 0.896 177.218 176.300 0.036 0.000 1.334 150 D CA 0.021 54.109 54.000 0.147 0.000 0.805 150 D CB 0.695 41.565 40.800 0.116 0.000 1.087 150 D HN 0.912 nan 8.370 nan 0.000 0.499 151 G N 0.574 109.305 108.800 -0.115 0.000 2.199 151 G HA2 -0.333 3.629 3.960 0.004 0.000 0.254 151 G HA3 -0.333 3.629 3.960 0.004 0.000 0.254 151 G C 1.031 175.833 174.900 -0.164 0.000 0.982 151 G CA 0.848 45.856 45.100 -0.153 0.000 0.632 151 G HN 0.845 nan 8.290 nan 0.000 0.529 152 T N -2.146 112.310 114.554 -0.165 0.000 3.085 152 T HA 0.615 4.967 4.350 0.004 0.000 0.264 152 T C 1.236 175.807 174.700 -0.215 0.000 1.019 152 T CA 1.222 63.235 62.100 -0.145 0.000 0.910 152 T CB 1.010 69.835 68.868 -0.071 0.000 1.059 152 T HN 2.269 nan 8.240 nan 0.000 0.542 153 G N 0.693 109.243 108.800 -0.417 0.000 2.340 153 G HA2 0.355 4.317 3.960 0.004 0.000 0.282 153 G HA3 0.355 4.317 3.960 0.004 0.000 0.282 153 G C -1.973 172.430 174.900 -0.829 0.000 1.312 153 G CA -1.067 43.699 45.100 -0.558 0.000 0.942 153 G HN 0.201 nan 8.290 nan 0.000 0.495 154 F N -0.527 119.404 119.950 -0.030 0.000 2.551 154 F HA 0.844 5.373 4.527 0.003 0.000 0.316 154 F C -0.154 175.660 175.800 0.024 0.000 1.089 154 F CA -0.937 57.051 58.000 -0.019 0.000 0.915 154 F CB 2.288 41.251 39.000 -0.061 0.000 1.186 154 F HN 0.496 nan 8.300 nan 0.000 0.456 155 L N 2.443 123.812 121.223 0.243 0.000 2.438 155 L HA 0.456 4.798 4.340 0.004 0.000 0.270 155 L C -0.589 176.393 176.870 0.186 0.000 0.972 155 L CA -0.509 54.444 54.840 0.188 0.000 0.831 155 L CB 1.931 44.080 42.059 0.150 0.000 1.273 155 L HN 0.713 nan 8.230 nan 0.000 0.405 156 Q N 2.520 122.416 119.800 0.160 0.000 2.352 156 Q HA 0.575 4.917 4.340 0.004 0.000 0.260 156 Q C -1.520 174.553 176.000 0.121 0.000 0.976 156 Q CA -0.171 55.724 55.803 0.154 0.000 0.881 156 Q CB 1.024 29.845 28.738 0.138 0.000 1.235 156 Q HN 0.615 nan 8.270 nan 0.000 0.419 157 V N 5.077 125.045 119.914 0.090 0.000 2.569 157 V HA 0.283 4.405 4.120 0.004 0.000 0.301 157 V C -1.129 174.833 176.094 -0.221 0.000 1.044 157 V CA -0.849 61.410 62.300 -0.067 0.000 0.874 157 V CB 1.571 33.334 31.823 -0.100 0.000 1.002 157 V HN 0.693 nan 8.190 nan 0.000 0.424 158 L N 6.966 128.037 121.223 -0.254 0.000 2.262 158 L HA 0.686 5.028 4.340 0.004 0.000 0.288 158 L C -0.839 175.754 176.870 -0.460 0.000 1.035 158 L CA 0.217 54.793 54.840 -0.441 0.000 0.820 158 L CB 0.861 42.763 42.059 -0.262 0.000 1.204 158 L HN 0.529 nan 8.230 nan 0.000 0.424 159 L N 6.110 126.966 121.223 -0.611 0.000 2.325 159 L HA 0.682 5.024 4.340 0.004 0.000 0.278 159 L C -0.110 176.555 176.870 -0.341 0.000 1.023 159 L CA -0.134 54.431 54.840 -0.457 0.000 0.811 159 L CB 1.693 43.394 42.059 -0.597 0.000 1.249 159 L HN 0.580 nan 8.230 nan 0.000 0.431 160 M N 0.920 120.415 119.600 -0.175 0.000 2.531 160 M HA 0.369 4.851 4.480 0.004 0.000 0.286 160 M C -0.694 175.585 176.300 -0.034 0.000 1.232 160 M CA -0.718 54.511 55.300 -0.118 0.000 0.877 160 M CB 2.302 34.842 32.600 -0.101 0.000 1.726 160 M HN 0.702 nan 8.290 nan 0.000 0.463 161 D N 1.107 121.493 120.400 -0.024 0.000 3.771 161 D HA -0.241 4.401 4.640 0.004 0.000 0.145 161 D C 0.757 177.078 176.300 0.035 0.000 0.892 161 D CA 1.612 55.616 54.000 0.007 0.000 1.080 161 D CB -0.480 40.326 40.800 0.010 0.000 0.498 161 D HN 0.694 nan 8.370 nan 0.000 0.499 162 K N 0.591 121.020 120.400 0.049 0.000 2.283 162 K HA 0.013 4.335 4.320 0.004 0.000 0.202 162 K C 2.216 178.880 176.600 0.107 0.000 1.048 162 K CA 0.498 56.824 56.287 0.064 0.000 0.948 162 K CB -0.101 32.430 32.500 0.051 0.000 0.742 162 K HN 0.389 nan 8.250 nan 0.000 0.458 163 L N 0.167 121.476 121.223 0.144 0.000 2.376 163 L HA -0.117 4.225 4.340 0.004 0.000 0.219 163 L C 1.707 178.779 176.870 0.337 0.000 1.133 163 L CA 0.465 55.477 54.840 0.285 0.000 0.816 163 L CB -0.308 41.927 42.059 0.294 0.000 0.933 163 L HN 0.211 nan 8.230 nan 0.000 0.449 164 C N -0.753 118.643 119.300 0.160 0.000 2.791 164 C HA 0.102 4.564 4.460 0.004 0.000 0.270 164 C C 1.850 176.917 174.990 0.129 0.000 1.257 164 C CA -0.181 58.916 59.018 0.130 0.000 1.699 164 C CB -0.680 27.074 27.740 0.024 0.000 1.904 164 C HN 0.518 nan 8.230 nan 0.000 0.603 165 Q N 0.404 120.277 119.800 0.122 0.000 2.127 165 Q HA 0.076 4.418 4.340 0.004 0.000 0.222 165 Q C 0.650 176.697 176.000 0.079 0.000 0.794 165 Q CA 0.006 55.859 55.803 0.084 0.000 1.010 165 Q CB 0.828 29.602 28.738 0.059 0.000 1.170 165 Q HN 0.715 nan 8.270 nan 0.000 0.479 166 T N -3.058 111.549 114.554 0.089 0.000 2.847 166 T HA 0.114 4.466 4.350 0.004 0.000 0.279 166 T C 0.670 175.415 174.700 0.074 0.000 0.984 166 T CA -0.646 61.486 62.100 0.054 0.000 0.988 166 T CB 0.889 69.736 68.868 -0.037 0.000 1.040 166 T HN 0.169 nan 8.240 nan 0.000 0.528 167 Y N 0.964 121.241 120.300 -0.039 0.000 2.128 167 Y HA -0.188 4.364 4.550 0.002 0.000 0.284 167 Y C 2.002 177.896 175.900 -0.010 0.000 1.154 167 Y CA 2.220 60.307 58.100 -0.021 0.000 1.149 167 Y CB -0.565 37.872 38.460 -0.039 0.000 0.976 167 Y HN 0.697 nan 8.280 nan 0.000 0.505 168 D N 0.152 120.553 120.400 0.002 0.000 2.123 168 D HA -0.200 4.442 4.640 0.004 0.000 0.196 168 D C 2.329 178.708 176.300 0.133 0.000 0.992 168 D CA 1.490 55.438 54.000 -0.087 0.000 0.833 168 D CB -0.687 39.867 40.800 -0.409 0.000 0.954 168 D HN 0.500 nan 8.370 nan 0.000 0.455 169 A N 0.496 123.465 122.820 0.248 0.000 1.917 169 A HA -0.166 4.156 4.320 0.004 0.000 0.219 169 A C 2.291 180.003 177.584 0.213 0.000 1.182 169 A CA 1.165 53.488 52.037 0.477 0.000 0.633 169 A CB -0.780 18.447 19.000 0.379 0.000 0.819 169 A HN 0.278 nan 8.150 nan 0.000 0.448 170 L N -0.563 120.686 121.223 0.042 0.000 2.492 170 L HA -0.017 4.325 4.340 0.004 0.000 0.223 170 L C 2.155 178.961 176.870 -0.107 0.000 1.132 170 L CA 1.343 56.162 54.840 -0.035 0.000 0.850 170 L CB -0.072 41.941 42.059 -0.076 0.000 0.966 170 L HN 0.658 nan 8.230 nan 0.000 0.454 171 T N -5.484 108.973 114.554 -0.161 0.000 2.975 171 T HA 0.156 4.508 4.350 0.004 0.000 0.261 171 T C 0.550 175.231 174.700 -0.032 0.000 0.984 171 T CA -0.160 61.835 62.100 -0.175 0.000 0.911 171 T CB 0.064 68.692 68.868 -0.399 0.000 1.127 171 T HN -0.066 nan 8.240 nan 0.000 0.514 172 V N 2.839 122.795 119.914 0.070 0.000 2.963 172 V HA 0.377 4.499 4.120 0.004 0.000 0.306 172 V C -0.741 175.378 176.094 0.043 0.000 1.077 172 V CA -0.139 62.221 62.300 0.101 0.000 1.124 172 V CB 0.591 32.553 31.823 0.233 0.000 0.987 172 V HN 0.578 nan 8.190 nan 0.000 0.487 173 N N 1.600 120.302 118.700 0.003 0.000 2.571 173 N HA 0.360 5.102 4.740 0.004 0.000 0.273 173 N C -0.880 174.605 175.510 -0.041 0.000 1.340 173 N CA -0.209 52.838 53.050 -0.005 0.000 0.789 173 N CB 1.663 40.154 38.487 0.007 0.000 1.514 173 N HN 0.793 nan 8.380 nan 0.000 0.499 174 T N -0.791 113.746 114.554 -0.029 0.000 2.939 174 T HA 0.021 4.373 4.350 0.004 0.000 0.319 174 T C 0.445 175.150 174.700 0.009 0.000 1.082 174 T CA 0.372 62.454 62.100 -0.030 0.000 1.133 174 T CB 0.356 69.202 68.868 -0.037 0.000 1.019 174 T HN 0.587 nan 8.240 nan 0.000 0.548 175 E N -1.450 118.787 120.200 0.061 0.000 3.916 175 E HA -0.168 4.184 4.350 0.004 0.000 0.331 175 E C 0.342 177.042 176.600 0.166 0.000 0.729 175 E CA 0.447 56.952 56.400 0.176 0.000 1.222 175 E CB -2.398 27.382 29.700 0.134 0.000 1.633 175 E HN 0.859 nan 8.360 nan 0.000 0.437 176 C N 1.443 120.762 119.300 0.032 0.000 2.657 176 C HA 0.442 4.904 4.460 0.004 0.000 0.404 176 C C 1.196 176.107 174.990 -0.132 0.000 1.291 176 C CA 0.364 59.365 59.018 -0.028 0.000 2.218 176 C CB 0.174 27.887 27.740 -0.045 0.000 2.687 176 C HN 0.445 nan 8.230 nan 0.000 0.634 177 T N 0.877 115.295 114.554 -0.227 0.000 2.829 177 T HA 0.640 4.993 4.350 0.004 0.000 0.282 177 T C -0.466 174.119 174.700 -0.191 0.000 0.990 177 T CA -0.551 61.299 62.100 -0.417 0.000 1.028 177 T CB 0.975 69.470 68.868 -0.622 0.000 0.951 177 T HN 0.869 nan 8.240 nan 0.000 0.460 178 V N -0.287 119.539 119.914 -0.147 0.000 3.102 178 V HA 0.792 4.914 4.120 0.004 0.000 0.312 178 V C -0.792 175.327 176.094 0.042 0.000 1.135 178 V CA -1.247 61.081 62.300 0.047 0.000 1.022 178 V CB 1.932 33.858 31.823 0.172 0.000 1.056 178 V HN 1.110 nan 8.190 nan 0.000 0.436 179 E N 1.558 121.840 120.200 0.137 0.000 2.187 179 E HA 0.725 5.077 4.350 0.004 0.000 0.268 179 E C -1.628 175.085 176.600 0.188 0.000 0.896 179 E CA -0.845 55.621 56.400 0.110 0.000 0.766 179 E CB 2.011 31.758 29.700 0.079 0.000 1.142 179 E HN 0.792 nan 8.360 nan 0.000 0.408 180 I N 4.272 124.910 120.570 0.113 0.000 2.499 180 I HA 0.274 4.446 4.170 0.004 0.000 0.288 180 I C -1.340 174.759 176.117 -0.029 0.000 1.048 180 I CA -1.029 60.320 61.300 0.081 0.000 1.062 180 I CB 1.569 39.594 38.000 0.041 0.000 1.238 180 I HN 0.570 nan 8.210 nan 0.000 0.426 181 Y N 4.847 124.927 120.300 -0.366 0.000 2.352 181 Y HA 0.822 5.374 4.550 0.003 0.000 0.339 181 Y C 0.150 175.797 175.900 -0.421 0.000 0.992 181 Y CA -0.262 57.542 58.100 -0.493 0.000 1.100 181 Y CB 1.784 39.708 38.460 -0.893 0.000 1.192 181 Y HN 0.658 nan 8.280 nan 0.000 0.458 182 G N 2.204 110.572 108.800 -0.721 0.000 2.451 182 G HA2 0.549 4.511 3.960 0.004 0.000 0.292 182 G HA3 0.549 4.511 3.960 0.004 0.000 0.292 182 G C -2.083 172.558 174.900 -0.431 0.000 1.427 182 G CA -0.425 44.406 45.100 -0.449 0.000 0.792 182 G HN 0.835 nan 8.290 nan 0.000 0.498 183 A N 0.041 122.706 122.820 -0.257 0.000 2.306 183 A HA 0.717 5.040 4.320 0.004 0.000 0.314 183 A C 0.055 177.545 177.584 -0.157 0.000 1.164 183 A CA -0.568 51.352 52.037 -0.194 0.000 0.822 183 A CB 0.442 19.370 19.000 -0.119 0.000 1.130 183 A HN 0.626 nan 8.150 nan 0.000 0.496 184 I N 1.874 122.351 120.570 -0.155 0.000 2.395 184 I HA 0.330 4.503 4.170 0.004 0.000 0.289 184 I C 0.317 176.371 176.117 -0.104 0.000 1.023 184 I CA 0.251 61.452 61.300 -0.165 0.000 1.350 184 I CB 0.437 38.281 38.000 -0.260 0.000 1.409 184 I HN 0.643 nan 8.210 nan 0.000 0.507 185 K N 4.568 124.935 120.400 -0.055 0.000 2.469 185 K HA 0.365 4.687 4.320 0.004 0.000 0.254 185 K C -0.401 176.232 176.600 0.055 0.000 0.939 185 K CA -0.879 55.405 56.287 -0.006 0.000 0.812 185 K CB 2.594 35.090 32.500 -0.007 0.000 1.301 185 K HN 0.467 nan 8.250 nan 0.000 0.433 186 E N 1.043 121.279 120.200 0.060 0.000 2.418 186 E HA 0.065 4.417 4.350 0.004 0.000 0.261 186 E C -0.758 175.882 176.600 0.067 0.000 1.070 186 E CA 0.256 56.706 56.400 0.083 0.000 0.931 186 E CB 1.032 30.765 29.700 0.055 0.000 0.954 186 E HN 0.115 nan 8.360 nan 0.000 0.439 187 V N 4.849 124.801 119.914 0.063 0.000 2.380 187 V HA 0.219 4.341 4.120 0.004 0.000 0.286 187 V C -1.920 174.189 176.094 0.024 0.000 1.015 187 V CA -1.261 61.065 62.300 0.042 0.000 0.834 187 V CB 1.095 32.945 31.823 0.044 0.000 1.009 187 V HN 0.642 nan 8.190 nan 0.000 0.428 194 P HA 0.261 nan 4.420 nan 0.000 0.261 194 P C 0.286 177.515 177.300 -0.118 0.000 1.183 194 P CA 1.119 64.208 63.100 -0.018 0.000 0.761 194 P CB 0.271 32.018 31.700 0.079 0.000 0.785 195 N N 2.301 120.910 118.700 -0.152 0.000 2.948 195 N HA -0.160 4.583 4.740 0.004 0.000 0.239 195 N C 0.788 176.023 175.510 -0.459 0.000 0.954 195 N CA 1.714 54.590 53.050 -0.289 0.000 0.941 195 N CB -1.496 36.786 38.487 -0.342 0.000 1.101 195 N HN 0.830 nan 8.380 nan 0.000 0.579 196 G N 0.278 108.908 108.800 -0.283 0.000 2.176 196 G HA2 -0.305 3.657 3.960 0.004 0.000 0.252 196 G HA3 -0.305 3.657 3.960 0.004 0.000 0.252 196 G C -0.214 174.626 174.900 -0.100 0.000 1.024 196 G CA 1.400 46.401 45.100 -0.165 0.000 0.755 196 G HN 1.238 nan 8.290 nan 0.000 0.507 197 H N -2.446 116.637 119.070 0.021 0.000 2.967 197 H HA 0.704 5.262 4.556 0.003 0.000 0.318 197 H C -0.756 174.586 175.328 0.023 0.000 1.375 197 H CA -0.528 55.531 56.048 0.018 0.000 1.132 197 H CB 1.014 30.785 29.762 0.015 0.000 1.848 197 H HN 0.502 nan 8.280 nan 0.000 0.524 198 E N 1.320 121.672 120.200 0.254 0.000 2.383 198 E HA 0.424 4.776 4.350 0.004 0.000 0.275 198 E C -1.638 174.994 176.600 0.054 0.000 0.918 198 E CA -1.230 55.264 56.400 0.158 0.000 0.764 198 E CB 3.062 32.827 29.700 0.109 0.000 1.252 198 E HN 0.329 nan 8.360 nan 0.000 0.449 199 L N 2.908 124.141 121.223 0.016 0.000 2.261 199 L HA 0.403 4.745 4.340 0.004 0.000 0.289 199 L C -1.002 175.814 176.870 -0.090 0.000 1.059 199 L CA -0.254 54.547 54.840 -0.065 0.000 0.816 199 L CB 0.496 42.511 42.059 -0.073 0.000 1.191 199 L HN 0.608 nan 8.230 nan 0.000 0.431 200 I N 6.346 126.855 120.570 -0.102 0.000 2.281 200 I HA 0.291 4.464 4.170 0.004 0.000 0.293 200 I C 0.788 176.826 176.117 -0.131 0.000 1.085 200 I CA -0.395 60.837 61.300 -0.113 0.000 1.257 200 I CB 0.789 38.741 38.000 -0.080 0.000 1.430 200 I HN 0.815 nan 8.210 nan 0.000 0.489 201 A N 4.925 127.652 122.820 -0.155 0.000 2.531 201 A HA 0.031 4.354 4.320 0.004 0.000 0.236 201 A C 0.610 178.166 177.584 -0.046 0.000 1.062 201 A CA 0.046 52.005 52.037 -0.129 0.000 0.760 201 A CB 0.173 19.084 19.000 -0.148 0.000 0.995 201 A HN 0.716 nan 8.150 nan 0.000 0.501 202 D N -0.076 120.302 120.400 -0.037 0.000 2.338 202 D HA 0.276 4.918 4.640 0.004 0.000 0.224 202 D C 0.107 176.642 176.300 0.391 0.000 0.967 202 D CA 1.736 55.833 54.000 0.161 0.000 0.896 202 D CB 0.079 41.027 40.800 0.246 0.000 1.028 202 D HN 0.611 nan 8.370 nan 0.000 0.493 203 F N -1.755 118.336 119.950 0.235 0.000 2.807 203 F HA 0.550 5.079 4.527 0.003 0.000 0.316 203 F C -1.630 174.404 175.800 0.390 0.000 1.162 203 F CA -1.647 56.515 58.000 0.271 0.000 0.910 203 F CB 0.999 40.083 39.000 0.140 0.000 1.314 203 F HN -0.057 nan 8.300 nan 0.000 0.454 204 W N 0.954 122.393 121.300 0.230 0.000 2.895 204 W HA 0.726 5.388 4.660 0.004 0.000 0.377 204 W C -2.368 174.248 176.519 0.162 0.000 1.191 204 W CA -0.943 56.483 57.345 0.135 0.000 1.179 204 W CB 1.316 30.837 29.460 0.102 0.000 1.469 204 W HN 1.065 nan 8.180 nan 0.000 0.577 205 K N 0.161 120.630 120.400 0.115 0.000 2.615 205 K HA 0.653 4.975 4.320 0.004 0.000 0.291 205 K C -1.754 174.911 176.600 0.109 0.000 1.017 205 K CA -0.929 55.248 56.287 -0.184 0.000 0.882 205 K CB 1.866 34.311 32.500 -0.091 0.000 1.522 205 K HN 0.457 nan 8.250 nan 0.000 0.412 206 I N 1.975 122.553 120.570 0.013 0.000 2.472 206 I HA 0.181 4.353 4.170 0.004 0.000 0.290 206 I C 0.925 177.058 176.117 0.027 0.000 1.016 206 I CA -0.589 60.764 61.300 0.090 0.000 1.348 206 I CB 1.006 39.056 38.000 0.082 0.000 1.417 206 I HN 0.582 nan 8.210 nan 0.000 0.521 207 I N 3.325 123.891 120.570 -0.006 0.000 2.947 207 I HA 0.209 4.381 4.170 0.004 0.000 0.263 207 I C 1.072 177.167 176.117 -0.036 0.000 1.130 207 I CA 0.198 61.475 61.300 -0.038 0.000 1.448 207 I CB 0.189 38.138 38.000 -0.086 0.000 1.222 207 I HN 0.605 nan 8.210 nan 0.000 0.453 208 G N 0.932 109.700 108.800 -0.053 0.000 2.617 208 G HA2 0.385 4.348 3.960 0.004 0.000 0.306 208 G HA3 0.385 4.348 3.960 0.004 0.000 0.306 208 G C -1.057 173.843 174.900 0.001 0.000 1.360 208 G CA -0.447 44.641 45.100 -0.021 0.000 0.983 208 G HN -0.117 nan 8.290 nan 0.000 0.496 209 N N -0.281 118.436 118.700 0.029 0.000 2.445 209 N HA 0.662 5.404 4.740 0.004 0.000 0.264 209 N C -0.135 175.404 175.510 0.049 0.000 1.227 209 N CA 0.077 53.151 53.050 0.039 0.000 0.963 209 N CB 1.980 40.496 38.487 0.049 0.000 1.188 209 N HN 0.750 nan 8.380 nan 0.000 0.491 210 A N 0.891 123.740 122.820 0.048 0.000 2.515 210 A HA 0.636 4.959 4.320 0.004 0.000 0.298 210 A C -2.656 174.953 177.584 0.042 0.000 1.059 210 A CA -1.241 50.831 52.037 0.058 0.000 0.698 210 A CB 1.118 20.162 19.000 0.073 0.000 1.289 210 A HN 0.364 nan 8.150 nan 0.000 0.404 211 P HA 0.280 nan 4.420 nan 0.000 0.270 211 P C -2.551 174.762 177.300 0.023 0.000 1.223 211 P CA -0.737 62.382 63.100 0.031 0.000 0.785 211 P CB -0.261 31.457 31.700 0.031 0.000 0.923 212 P HA -0.008 nan 4.420 nan 0.000 0.268 212 P C 1.013 178.317 177.300 0.007 0.000 1.205 212 P CA 0.861 63.968 63.100 0.012 0.000 0.771 212 P CB 0.329 32.036 31.700 0.011 0.000 0.858 213 G N 2.770 111.571 108.800 0.002 0.000 4.825 213 G HA2 -0.287 3.675 3.960 0.004 0.000 0.224 213 G HA3 -0.287 3.675 3.960 0.004 0.000 0.224 213 G C 0.892 175.786 174.900 -0.010 0.000 1.356 213 G CA 0.903 45.999 45.100 -0.006 0.000 0.966 213 G HN 1.027 nan 8.290 nan 0.000 0.690 214 G N 0.329 109.129 108.800 -0.001 0.000 2.950 214 G HA2 -0.236 3.726 3.960 0.004 0.000 0.299 214 G HA3 -0.236 3.726 3.960 0.004 0.000 0.299 214 G C 1.481 176.373 174.900 -0.013 0.000 1.310 214 G CA 2.630 47.731 45.100 0.002 0.000 0.994 214 G HN 2.205 nan 8.290 nan 0.000 0.575 215 I N -0.215 120.339 120.570 -0.027 0.000 3.111 215 I HA 0.198 4.371 4.170 0.004 0.000 0.272 215 I C 1.677 177.768 176.117 -0.043 0.000 1.268 215 I CA 2.218 63.490 61.300 -0.046 0.000 1.467 215 I CB -0.213 37.749 38.000 -0.063 0.000 1.087 215 I HN 0.316 nan 8.210 nan 0.000 0.467 216 D N 1.117 121.494 120.400 -0.038 0.000 2.183 216 D HA -0.135 4.507 4.640 0.004 0.000 0.205 216 D C 1.646 177.933 176.300 -0.020 0.000 0.962 216 D CA 0.893 54.874 54.000 -0.033 0.000 0.849 216 D CB -0.367 40.412 40.800 -0.034 0.000 0.978 216 D HN 0.385 nan 8.370 nan 0.000 0.488 217 N N 0.711 119.402 118.700 -0.014 0.000 2.142 217 N HA -0.105 4.637 4.740 0.004 0.000 0.186 217 N C 1.820 177.328 175.510 -0.003 0.000 1.023 217 N CA 0.622 53.669 53.050 -0.006 0.000 0.852 217 N CB 0.045 38.532 38.487 -0.001 0.000 0.998 217 N HN -0.047 nan 8.380 nan 0.000 0.424 218 V N 0.560 120.471 119.914 -0.006 0.000 2.346 218 V HA -0.010 4.112 4.120 0.004 0.000 0.244 218 V C 1.153 177.244 176.094 -0.005 0.000 1.037 218 V CA 0.836 63.135 62.300 -0.002 0.000 1.029 218 V CB -0.319 31.501 31.823 -0.004 0.000 0.663 218 V HN 0.217 nan 8.190 nan 0.000 0.454 219 L N 3.039 124.253 121.223 -0.015 0.000 2.480 219 L HA 0.234 4.577 4.340 0.004 0.000 0.243 219 L C 0.468 177.332 176.870 -0.010 0.000 1.315 219 L CA -0.403 54.429 54.840 -0.013 0.000 1.231 219 L CB -1.172 40.873 42.059 -0.023 0.000 1.444 219 L HN 0.529 nan 8.230 nan 0.000 0.409 220 N N -0.899 117.798 118.700 -0.005 0.000 2.297 220 N HA -0.069 4.673 4.740 0.004 0.000 0.232 220 N C 0.657 176.165 175.510 -0.004 0.000 1.311 220 N CA -0.355 52.693 53.050 -0.004 0.000 0.897 220 N CB 0.712 39.199 38.487 -0.000 0.000 1.137 220 N HN 0.238 nan 8.380 nan 0.000 0.449 221 E N -0.616 119.581 120.200 -0.005 0.000 2.204 221 E HA -0.166 4.186 4.350 0.004 0.000 0.194 221 E C 0.346 176.945 176.600 -0.002 0.000 0.989 221 E CA 1.007 57.404 56.400 -0.005 0.000 0.824 221 E CB -0.102 29.595 29.700 -0.006 0.000 0.756 221 E HN 0.660 nan 8.360 nan 0.000 0.477 222 E N 0.537 120.737 120.200 0.000 0.000 2.370 222 E HA 0.195 4.547 4.350 0.004 0.000 0.194 222 E C -0.490 176.113 176.600 0.005 0.000 1.057 222 E CA -0.499 55.903 56.400 0.003 0.000 1.011 222 E CB 0.576 30.278 29.700 0.004 0.000 1.132 222 E HN 0.107 nan 8.360 nan 0.000 0.450 223 A N 1.847 124.670 122.820 0.005 0.000 2.524 223 A HA 0.128 4.450 4.320 0.004 0.000 0.250 223 A C 0.771 178.361 177.584 0.010 0.000 1.078 223 A CA -0.186 51.856 52.037 0.008 0.000 0.761 223 A CB 0.152 19.156 19.000 0.007 0.000 1.012 223 A HN 0.260 nan 8.150 nan 0.000 0.500 224 S N 2.194 117.902 115.700 0.015 0.000 2.624 224 S HA 0.276 4.749 4.470 0.004 0.000 0.263 224 S C 1.215 175.826 174.600 0.019 0.000 1.287 224 S CA -0.187 58.023 58.200 0.016 0.000 0.990 224 S CB 0.861 64.073 63.200 0.021 0.000 0.950 224 S HN 0.679 nan 8.310 nan 0.000 0.561 225 V N 1.115 121.038 119.914 0.015 0.000 2.255 225 V HA -0.174 3.948 4.120 0.004 0.000 0.247 225 V C 2.325 178.444 176.094 0.042 0.000 1.051 225 V CA 2.325 64.633 62.300 0.015 0.000 1.018 225 V CB -1.007 30.811 31.823 -0.008 0.000 0.641 225 V HN 0.865 nan 8.190 nan 0.000 0.445 226 D N -0.460 119.971 120.400 0.053 0.000 2.182 226 D HA -0.165 4.477 4.640 0.004 0.000 0.201 226 D C 2.211 178.547 176.300 0.060 0.000 0.986 226 D CA 1.158 55.200 54.000 0.070 0.000 0.847 226 D CB -0.164 40.675 40.800 0.065 0.000 0.942 226 D HN 0.379 nan 8.370 nan 0.000 0.467 227 K N -0.118 120.310 120.400 0.047 0.000 2.062 227 K HA -0.055 4.267 4.320 0.004 0.000 0.205 227 K C 2.069 178.700 176.600 0.051 0.000 1.051 227 K CA 0.536 56.851 56.287 0.045 0.000 0.941 227 K CB 0.060 32.580 32.500 0.033 0.000 0.719 227 K HN 0.027 nan 8.250 nan 0.000 0.440 228 M N 0.930 120.556 119.600 0.044 0.000 2.080 228 M HA -0.199 4.283 4.480 0.004 0.000 0.260 228 M C 2.274 178.620 176.300 0.076 0.000 1.068 228 M CA 1.556 56.884 55.300 0.045 0.000 1.109 228 M CB -0.882 31.737 32.600 0.033 0.000 1.342 228 M HN 0.173 nan 8.290 nan 0.000 0.405 229 L N -0.305 120.972 121.223 0.089 0.000 2.056 229 L HA -0.209 4.133 4.340 0.004 0.000 0.207 229 L C 2.065 179.013 176.870 0.129 0.000 1.078 229 L CA 0.953 55.866 54.840 0.122 0.000 0.749 229 L CB -0.841 41.298 42.059 0.135 0.000 0.901 229 L HN 0.246 nan 8.230 nan 0.000 0.433 230 D N 0.233 120.690 120.400 0.096 0.000 2.228 230 D HA -0.178 4.464 4.640 0.004 0.000 0.203 230 D C 1.270 177.670 176.300 0.167 0.000 0.988 230 D CA 1.185 55.237 54.000 0.087 0.000 0.864 230 D CB -0.164 40.675 40.800 0.064 0.000 0.928 230 D HN 0.333 nan 8.370 nan 0.000 0.469 231 N N -0.160 118.646 118.700 0.177 0.000 2.282 231 N HA 0.055 4.797 4.740 0.004 0.000 0.240 231 N C 1.231 176.815 175.510 0.124 0.000 1.182 231 N CA -0.114 53.048 53.050 0.187 0.000 0.874 231 N CB 0.883 39.398 38.487 0.048 0.000 1.126 231 N HN 0.094 nan 8.380 nan 0.000 0.516 232 R N 1.140 121.799 120.500 0.265 0.000 2.193 232 R HA -0.127 4.215 4.340 0.004 0.000 0.229 232 R C 2.249 178.710 176.300 0.267 0.000 1.110 232 R CA 1.381 57.622 56.100 0.235 0.000 0.988 232 R CB -0.138 30.344 30.300 0.303 0.000 0.871 232 R HN 0.368 nan 8.270 nan 0.000 0.458 233 H N -0.183 119.056 119.070 0.281 0.000 2.421 233 H HA -0.105 4.452 4.556 0.003 0.000 0.298 233 H C 1.687 177.072 175.328 0.095 0.000 1.087 233 H CA 1.387 57.579 56.048 0.239 0.000 1.330 233 H CB -0.427 29.430 29.762 0.159 0.000 1.388 233 H HN 0.313 nan 8.280 nan 0.000 0.526 234 L N 0.485 121.401 121.223 -0.511 0.000 2.209 234 L HA -0.005 4.337 4.340 0.004 0.000 0.207 234 L C 2.808 179.598 176.870 -0.134 0.000 1.094 234 L CA 0.297 54.945 54.840 -0.320 0.000 0.790 234 L CB -0.140 41.688 42.059 -0.385 0.000 0.932 234 L HN 0.043 nan 8.230 nan 0.000 0.447 235 V N 1.600 121.465 119.914 -0.082 0.000 2.343 235 V HA -0.276 3.847 4.120 0.004 0.000 0.247 235 V C 2.448 178.529 176.094 -0.022 0.000 1.051 235 V CA 2.062 64.343 62.300 -0.032 0.000 1.036 235 V CB -0.486 31.336 31.823 -0.002 0.000 0.654 235 V HN 0.506 nan 8.190 nan 0.000 0.451 236 I N -1.040 119.514 120.570 -0.027 0.000 2.700 236 I HA -0.212 3.960 4.170 0.004 0.000 0.261 236 I C 2.346 178.442 176.117 -0.035 0.000 1.219 236 I CA 1.527 62.802 61.300 -0.041 0.000 1.463 236 I CB -0.652 37.303 38.000 -0.076 0.000 1.092 236 I HN 0.197 nan 8.210 nan 0.000 0.452 237 R N 1.971 122.448 120.500 -0.037 0.000 2.280 237 R HA 0.108 4.450 4.340 0.004 0.000 0.207 237 R C 1.256 177.617 176.300 0.102 0.000 1.043 237 R CA 0.536 56.628 56.100 -0.014 0.000 1.006 237 R CB -0.330 29.939 30.300 -0.052 0.000 0.885 237 R HN 0.539 nan 8.270 nan 0.000 0.467 238 G N 0.529 109.375 108.800 0.077 0.000 2.503 238 G HA2 0.010 3.972 3.960 0.004 0.000 0.257 238 G HA3 0.010 3.972 3.960 0.004 0.000 0.257 238 G C 0.374 175.352 174.900 0.129 0.000 1.214 238 G CA -0.531 44.644 45.100 0.126 0.000 0.839 238 G HN 0.109 nan 8.290 nan 0.000 0.559 239 E N 0.877 121.163 120.200 0.144 0.000 2.038 239 E HA -0.194 4.158 4.350 0.004 0.000 0.195 239 E C 2.119 178.745 176.600 0.044 0.000 1.000 239 E CA 1.314 57.757 56.400 0.071 0.000 0.803 239 E CB -0.010 29.682 29.700 -0.013 0.000 0.750 239 E HN 0.471 nan 8.360 nan 0.000 0.448 240 N N 0.902 119.643 118.700 0.070 0.000 2.106 240 N HA -0.121 4.621 4.740 0.004 0.000 0.188 240 N C 1.855 177.391 175.510 0.044 0.000 1.029 240 N CA 1.313 54.415 53.050 0.087 0.000 0.848 240 N CB -0.496 38.055 38.487 0.106 0.000 1.007 240 N HN 0.134 nan 8.380 nan 0.000 0.423 241 A N 1.059 123.897 122.820 0.030 0.000 1.908 241 A HA -0.043 4.279 4.320 0.004 0.000 0.218 241 A C 2.333 179.913 177.584 -0.006 0.000 1.181 241 A CA 2.165 54.206 52.037 0.008 0.000 0.627 241 A CB -0.775 18.225 19.000 -0.000 0.000 0.818 241 A HN 0.353 nan 8.150 nan 0.000 0.445 242 A N -0.588 122.231 122.820 -0.002 0.000 1.970 242 A HA 0.332 4.654 4.320 0.004 0.000 0.216 242 A C 2.419 179.990 177.584 -0.022 0.000 1.170 242 A CA 1.532 53.557 52.037 -0.019 0.000 0.645 242 A CB -0.815 18.176 19.000 -0.015 0.000 0.816 242 A HN 1.031 nan 8.150 nan 0.000 0.447 243 A N -0.580 122.232 122.820 -0.013 0.000 1.972 243 A HA -0.021 4.301 4.320 0.004 0.000 0.219 243 A C 2.047 179.622 177.584 -0.015 0.000 1.169 243 A CA 1.715 53.736 52.037 -0.026 0.000 0.635 243 A CB -0.420 18.555 19.000 -0.041 0.000 0.810 243 A HN 0.487 nan 8.150 nan 0.000 0.446 244 L N -0.556 120.664 121.223 -0.006 0.000 2.068 244 L HA 0.062 4.405 4.340 0.004 0.000 0.204 244 L C 2.310 179.172 176.870 -0.014 0.000 1.076 244 L CA 1.380 56.215 54.840 -0.009 0.000 0.753 244 L CB -0.723 41.334 42.059 -0.004 0.000 0.910 244 L HN 0.385 nan 8.230 nan 0.000 0.439 245 L N -0.705 120.505 121.223 -0.022 0.000 2.043 245 L HA -0.289 4.054 4.340 0.004 0.000 0.212 245 L C 2.744 179.602 176.870 -0.020 0.000 1.075 245 L CA 1.493 56.317 54.840 -0.028 0.000 0.752 245 L CB -0.424 41.605 42.059 -0.050 0.000 0.891 245 L HN 0.267 nan 8.230 nan 0.000 0.432 246 R N -0.800 119.685 120.500 -0.025 0.000 2.096 246 R HA -0.188 4.154 4.340 0.004 0.000 0.235 246 R C 2.158 178.451 176.300 -0.011 0.000 1.127 246 R CA 1.136 57.222 56.100 -0.022 0.000 0.968 246 R CB -0.402 29.878 30.300 -0.033 0.000 0.861 246 R HN 0.187 nan 8.270 nan 0.000 0.440 247 L N 1.048 122.264 121.223 -0.011 0.000 2.072 247 L HA -0.105 4.237 4.340 0.004 0.000 0.205 247 L C 2.484 179.365 176.870 0.019 0.000 1.079 247 L CA 1.589 56.424 54.840 -0.008 0.000 0.752 247 L CB -0.451 41.590 42.059 -0.030 0.000 0.906 247 L HN 0.017 nan 8.230 nan 0.000 0.436 248 R N -0.403 120.113 120.500 0.026 0.000 2.096 248 R HA -0.226 4.116 4.340 0.004 0.000 0.240 248 R C 2.068 178.401 176.300 0.056 0.000 1.139 248 R CA 1.863 57.997 56.100 0.056 0.000 0.952 248 R CB -0.464 29.865 30.300 0.048 0.000 0.854 248 R HN 0.432 nan 8.270 nan 0.000 0.436 249 A N 0.236 123.076 122.820 0.033 0.000 2.015 249 A HA 0.030 4.353 4.320 0.004 0.000 0.219 249 A C 2.311 179.914 177.584 0.033 0.000 1.163 249 A CA 1.332 53.388 52.037 0.032 0.000 0.646 249 A CB -0.585 18.425 19.000 0.017 0.000 0.806 249 A HN 0.581 nan 8.150 nan 0.000 0.448 250 A N 0.083 122.920 122.820 0.028 0.000 1.873 250 A HA 0.187 4.509 4.320 0.004 0.000 0.215 250 A C 2.504 180.116 177.584 0.047 0.000 1.186 250 A CA 1.949 54.004 52.037 0.029 0.000 0.616 250 A CB -1.013 17.998 19.000 0.018 0.000 0.823 250 A HN 0.968 nan 8.150 nan 0.000 0.442 251 A N -0.758 122.105 122.820 0.072 0.000 1.877 251 A HA -0.100 4.222 4.320 0.004 0.000 0.216 251 A C 2.319 179.939 177.584 0.059 0.000 1.186 251 A CA 2.387 54.493 52.037 0.114 0.000 0.620 251 A CB -1.429 17.705 19.000 0.223 0.000 0.822 251 A HN 0.440 nan 8.150 nan 0.000 0.443 252 T N -0.621 113.971 114.554 0.064 0.000 2.720 252 T HA -0.194 4.158 4.350 0.004 0.000 0.268 252 T C 2.040 176.770 174.700 0.049 0.000 1.037 252 T CA 1.607 63.741 62.100 0.056 0.000 1.144 252 T CB -0.276 68.635 68.868 0.071 0.000 0.864 252 T HN 0.553 nan 8.240 nan 0.000 0.444 253 R N 0.939 121.466 120.500 0.045 0.000 2.091 253 R HA -0.075 4.267 4.340 0.004 0.000 0.238 253 R C 2.592 178.910 176.300 0.029 0.000 1.136 253 R CA 1.483 57.608 56.100 0.041 0.000 0.959 253 R CB -0.453 29.867 30.300 0.034 0.000 0.856 253 R HN 0.401 nan 8.270 nan 0.000 0.437 254 A N 0.448 123.279 122.820 0.018 0.000 1.969 254 A HA -0.138 4.185 4.320 0.004 0.000 0.218 254 A C 2.144 179.699 177.584 -0.048 0.000 1.169 254 A CA 1.395 53.434 52.037 0.003 0.000 0.635 254 A CB -0.329 18.681 19.000 0.017 0.000 0.810 254 A HN 0.345 nan 8.150 nan 0.000 0.445 255 M N -1.159 118.389 119.600 -0.087 0.000 2.156 255 M HA -0.096 4.386 4.480 0.004 0.000 0.264 255 M C 2.368 178.609 176.300 -0.098 0.000 1.067 255 M CA 1.233 56.426 55.300 -0.179 0.000 1.131 255 M CB -0.327 32.179 32.600 -0.157 0.000 1.368 255 M HN 0.326 nan 8.290 nan 0.000 0.416 256 R N 0.229 120.735 120.500 0.010 0.000 2.081 256 R HA -0.120 4.222 4.340 0.004 0.000 0.235 256 R C 2.056 178.403 176.300 0.078 0.000 1.131 256 R CA 1.069 57.200 56.100 0.052 0.000 0.960 256 R CB -0.433 29.948 30.300 0.134 0.000 0.856 256 R HN 0.363 nan 8.270 nan 0.000 0.436 257 E N 0.025 120.264 120.200 0.065 0.000 2.110 257 E HA -0.206 4.146 4.350 0.004 0.000 0.193 257 E C 1.815 178.450 176.600 0.060 0.000 0.988 257 E CA 1.291 57.751 56.400 0.100 0.000 0.804 257 E CB -0.408 29.338 29.700 0.076 0.000 0.745 257 E HN 0.485 nan 8.360 nan 0.000 0.458 258 H N -0.128 118.855 119.070 -0.144 0.000 2.290 258 H HA -0.144 4.414 4.556 0.004 0.000 0.298 258 H C 1.838 177.003 175.328 -0.273 0.000 1.087 258 H CA 1.956 57.840 56.048 -0.272 0.000 1.291 258 H CB -0.350 29.107 29.762 -0.509 0.000 1.369 258 H HN 0.036 nan 8.280 nan 0.000 0.492 259 F N -0.507 119.286 119.950 -0.262 0.000 2.095 259 F HA -0.179 4.350 4.527 0.003 0.000 0.298 259 F C 2.440 178.213 175.800 -0.044 0.000 1.104 259 F CA 1.572 59.332 58.000 -0.400 0.000 1.232 259 F CB -1.295 37.190 39.000 -0.859 0.000 0.987 259 F HN 0.248 nan 8.300 nan 0.000 0.475 260 Y N 1.510 121.881 120.300 0.118 0.000 2.081 260 Y HA -0.287 4.266 4.550 0.004 0.000 0.280 260 Y C 2.257 178.203 175.900 0.077 0.000 1.163 260 Y CA 2.002 60.186 58.100 0.139 0.000 1.135 260 Y CB -0.868 37.658 38.460 0.110 0.000 0.970 260 Y HN 0.010 nan 8.280 nan 0.000 0.498 261 N N 0.033 118.672 118.700 -0.102 0.000 2.459 261 N HA -0.042 4.700 4.740 0.004 0.000 0.181 261 N C 1.458 176.856 175.510 -0.186 0.000 1.046 261 N CA 1.030 53.949 53.050 -0.219 0.000 0.904 261 N CB -0.281 38.146 38.487 -0.101 0.000 0.964 261 N HN 0.466 nan 8.380 nan 0.000 0.444 262 A N -0.120 122.607 122.820 -0.155 0.000 2.275 262 A HA 0.440 4.762 4.320 0.004 0.000 0.212 262 A C 1.380 179.052 177.584 0.147 0.000 1.201 262 A CA 0.596 52.609 52.037 -0.040 0.000 0.843 262 A CB -0.089 18.825 19.000 -0.144 0.000 0.873 262 A HN 0.263 nan 8.150 nan 0.000 0.492 263 G N -2.055 106.802 108.800 0.096 0.000 2.134 263 G HA2 -0.254 3.708 3.960 0.004 0.000 0.209 263 G HA3 -0.254 3.708 3.960 0.004 0.000 0.209 263 G C -0.075 174.890 174.900 0.109 0.000 0.993 263 G CA 0.040 45.161 45.100 0.035 0.000 0.669 263 G HN 0.437 nan 8.290 nan 0.000 0.519 264 Y N -0.631 119.748 120.300 0.132 0.000 2.316 264 Y HA 0.540 5.092 4.550 0.004 0.000 0.324 264 Y C 0.933 176.988 175.900 0.257 0.000 1.267 264 Y CA -0.900 57.333 58.100 0.222 0.000 1.311 264 Y CB 1.589 40.261 38.460 0.353 0.000 1.267 264 Y HN 0.076 nan 8.280 nan 0.000 0.516 265 V N 1.497 121.605 119.914 0.324 0.000 2.667 265 V HA 0.233 4.355 4.120 0.004 0.000 0.308 265 V C -0.359 175.762 176.094 0.045 0.000 1.048 265 V CA -1.278 61.139 62.300 0.196 0.000 0.928 265 V CB 1.674 33.543 31.823 0.077 0.000 1.004 265 V HN 0.710 nan 8.190 nan 0.000 0.444 266 E N 2.025 122.159 120.200 -0.110 0.000 2.283 266 E HA 0.548 4.900 4.350 0.004 0.000 0.278 266 E C -1.432 174.929 176.600 -0.399 0.000 1.027 266 E CA -0.320 55.720 56.400 -0.600 0.000 0.843 266 E CB 1.667 31.074 29.700 -0.489 0.000 1.062 266 E HN 0.491 nan 8.360 nan 0.000 0.401 267 V N 2.441 122.065 119.914 -0.482 0.000 2.715 267 V HA 0.561 4.683 4.120 0.004 0.000 0.310 267 V C -0.382 175.559 176.094 -0.255 0.000 1.054 267 V CA -0.733 61.399 62.300 -0.279 0.000 0.928 267 V CB 1.721 33.417 31.823 -0.211 0.000 1.007 267 V HN 0.789 nan 8.190 nan 0.000 0.437 268 A N 5.002 127.715 122.820 -0.178 0.000 2.801 268 A HA 0.765 5.087 4.320 0.004 0.000 0.344 268 A C -2.113 175.385 177.584 -0.143 0.000 1.322 268 A CA -1.213 50.737 52.037 -0.145 0.000 0.913 268 A CB -0.353 18.577 19.000 -0.115 0.000 1.140 268 A HN 0.661 nan 8.150 nan 0.000 0.487 269 P HA 0.480 nan 4.420 nan 0.000 0.276 269 P C -2.757 174.423 177.300 -0.201 0.000 1.252 269 P CA -1.315 61.679 63.100 -0.178 0.000 0.802 269 P CB 0.048 31.695 31.700 -0.090 0.000 1.035 270 P HA 0.103 nan 4.420 nan 0.000 0.275 270 P C 0.381 177.596 177.300 -0.142 0.000 1.228 270 P CA -0.091 62.841 63.100 -0.281 0.000 0.786 270 P CB 0.583 32.011 31.700 -0.453 0.000 0.927 271 T N -1.374 113.142 114.554 -0.063 0.000 3.001 271 T HA 0.205 4.557 4.350 0.004 0.000 0.251 271 T C 0.731 175.418 174.700 -0.021 0.000 1.040 271 T CA -0.042 62.068 62.100 0.017 0.000 0.985 271 T CB -0.172 68.731 68.868 0.058 0.000 1.011 271 T HN 0.199 nan 8.240 nan 0.000 0.509 272 L N 3.590 124.770 121.223 -0.072 0.000 2.260 272 L HA 0.681 5.023 4.340 0.004 0.000 0.289 272 L C -0.089 176.720 176.870 -0.102 0.000 1.057 272 L CA -1.030 53.746 54.840 -0.108 0.000 0.811 272 L CB 1.351 43.314 42.059 -0.160 0.000 1.184 272 L HN 0.192 nan 8.230 nan 0.000 0.429 273 V N 1.231 121.140 119.914 -0.007 0.000 3.126 273 V HA 0.513 4.635 4.120 0.004 0.000 0.314 273 V C -0.332 175.817 176.094 0.093 0.000 1.138 273 V CA -0.674 61.679 62.300 0.087 0.000 1.034 273 V CB 2.171 34.140 31.823 0.243 0.000 1.075 273 V HN 0.809 nan 8.190 nan 0.000 0.442 274 Q N 0.920 120.803 119.800 0.139 0.000 2.144 274 Q HA 0.295 4.637 4.340 0.004 0.000 0.305 274 Q C -0.372 175.799 176.000 0.285 0.000 0.876 274 Q CA 0.043 55.962 55.803 0.194 0.000 1.130 274 Q CB 1.224 29.974 28.738 0.019 0.000 1.267 274 Q HN 1.009 nan 8.270 nan 0.000 0.433 275 T N -2.169 112.581 114.554 0.327 0.000 2.864 275 T HA 0.471 4.823 4.350 0.004 0.000 0.310 275 T C -0.207 174.679 174.700 0.309 0.000 1.040 275 T CA -0.661 61.631 62.100 0.321 0.000 0.977 275 T CB 1.517 70.582 68.868 0.330 0.000 0.976 275 T HN 0.029 nan 8.240 nan 0.000 0.459 276 Q N 1.766 121.737 119.800 0.285 0.000 2.221 276 Q HA 0.832 5.174 4.340 0.004 0.000 0.242 276 Q C -0.543 175.505 176.000 0.080 0.000 0.940 276 Q CA -0.974 54.873 55.803 0.074 0.000 0.896 276 Q CB 2.072 30.795 28.738 -0.025 0.000 1.226 276 Q HN 0.617 nan 8.270 nan 0.000 0.463 282 T N 1.563 116.056 114.554 -0.102 0.000 3.264 282 T HA 0.536 4.888 4.350 0.004 0.000 0.257 282 T C 0.186 174.783 174.700 -0.170 0.000 0.976 282 T CA -0.393 61.628 62.100 -0.132 0.000 0.908 282 T CB -0.448 68.388 68.868 -0.053 0.000 1.082 282 T HN 0.311 nan 8.240 nan 0.000 0.567 283 L N 1.059 122.180 121.223 -0.171 0.000 2.379 283 L HA 0.565 4.907 4.340 0.004 0.000 0.269 283 L C -0.464 176.333 176.870 -0.122 0.000 1.084 283 L CA -1.271 53.512 54.840 -0.095 0.000 0.802 283 L CB 1.024 42.985 42.059 -0.163 0.000 1.175 283 L HN 0.179 nan 8.230 nan 0.000 0.448 284 F N 1.557 121.614 119.950 0.178 0.000 2.361 284 F HA 0.281 4.810 4.527 0.004 0.000 0.364 284 F C 0.618 176.557 175.800 0.232 0.000 1.120 284 F CA -0.718 57.382 58.000 0.167 0.000 1.102 284 F CB 0.536 39.608 39.000 0.119 0.000 1.183 284 F HN 0.422 nan 8.300 nan 0.000 0.476 285 N N 4.352 123.274 118.700 0.371 0.000 2.518 285 N HA 0.396 5.138 4.740 0.004 0.000 0.266 285 N C -1.168 174.420 175.510 0.129 0.000 1.196 285 N CA -0.334 52.882 53.050 0.276 0.000 0.947 285 N CB 2.051 40.676 38.487 0.231 0.000 1.098 285 N HN 0.423 nan 8.380 nan 0.000 0.450 286 L N 0.981 122.205 121.223 0.001 0.000 2.493 286 L HA 0.250 4.592 4.340 0.004 0.000 0.265 286 L C -1.381 175.459 176.870 -0.050 0.000 0.954 286 L CA -0.683 54.144 54.840 -0.022 0.000 0.844 286 L CB 2.045 44.083 42.059 -0.034 0.000 1.302 286 L HN 0.442 nan 8.230 nan 0.000 0.405 287 D N 2.876 123.250 120.400 -0.044 0.000 2.441 287 D HA 0.122 4.764 4.640 0.004 0.000 0.221 287 D C -1.352 174.899 176.300 -0.082 0.000 1.156 287 D CA 0.156 54.127 54.000 -0.047 0.000 0.896 287 D CB 0.174 40.944 40.800 -0.050 0.000 1.028 287 D HN 0.423 nan 8.370 nan 0.000 0.509 288 Y N 5.103 125.299 120.300 -0.174 0.000 2.650 288 Y HA 0.229 4.782 4.550 0.004 0.000 0.343 288 Y C -0.065 175.794 175.900 -0.069 0.000 1.078 288 Y CA -0.799 57.170 58.100 -0.219 0.000 1.356 288 Y CB -0.583 37.815 38.460 -0.104 0.000 1.204 288 Y HN 0.377 nan 8.280 nan 0.000 0.508 289 F N 2.881 122.688 119.950 -0.239 0.000 3.100 289 F HA -0.302 4.227 4.527 0.004 0.000 0.283 289 F C 1.487 177.247 175.800 -0.066 0.000 0.900 289 F CA 1.212 59.104 58.000 -0.180 0.000 1.010 289 F CB -1.533 37.315 39.000 -0.253 0.000 1.029 289 F HN 0.732 nan 8.300 nan 0.000 0.637 290 G N -1.309 107.528 108.800 0.061 0.000 2.176 290 G HA2 -0.244 3.718 3.960 0.004 0.000 0.232 290 G HA3 -0.244 3.718 3.960 0.004 0.000 0.232 290 G C 0.083 175.022 174.900 0.065 0.000 0.986 290 G CA 0.110 45.243 45.100 0.056 0.000 0.643 290 G HN 0.504 nan 8.290 nan 0.000 0.522 291 E N -0.392 119.869 120.200 0.102 0.000 2.235 291 E HA 0.584 4.936 4.350 0.004 0.000 0.265 291 E C -0.356 176.264 176.600 0.033 0.000 0.940 291 E CA -0.842 55.606 56.400 0.081 0.000 0.819 291 E CB 1.293 31.070 29.700 0.128 0.000 1.206 291 E HN 0.127 nan 8.360 nan 0.000 0.409 292 Q N 0.862 120.633 119.800 -0.049 0.000 2.256 292 Q HA 0.329 4.671 4.340 0.004 0.000 0.254 292 Q C -1.300 174.460 176.000 -0.401 0.000 0.916 292 Q CA 0.082 55.776 55.803 -0.183 0.000 0.932 292 Q CB 1.330 29.970 28.738 -0.163 0.000 1.207 292 Q HN 0.392 nan 8.270 nan 0.000 0.426 293 S N 1.891 117.269 115.700 -0.535 0.000 2.697 293 S HA 0.764 5.236 4.470 0.004 0.000 0.289 293 S C -1.422 172.659 174.600 -0.866 0.000 1.149 293 S CA -0.625 57.148 58.200 -0.712 0.000 0.850 293 S CB 0.767 63.711 63.200 -0.427 0.000 1.151 293 S HN 0.457 nan 8.310 nan 0.000 0.491 294 F N 0.525 120.475 119.950 0.001 0.000 2.576 294 F HA 0.533 5.062 4.527 0.003 0.000 0.313 294 F C -0.365 175.449 175.800 0.023 0.000 1.078 294 F CA -1.043 56.985 58.000 0.046 0.000 0.921 294 F CB 0.749 39.795 39.000 0.077 0.000 1.232 294 F HN 0.253 nan 8.300 nan 0.000 0.459 295 L N 1.687 123.043 121.223 0.221 0.000 2.416 295 L HA 0.225 4.567 4.340 0.004 0.000 0.272 295 L C 0.781 177.785 176.870 0.223 0.000 1.161 295 L CA -0.045 54.832 54.840 0.061 0.000 0.845 295 L CB 0.866 42.852 42.059 -0.122 0.000 1.119 295 L HN 0.693 nan 8.230 nan 0.000 0.464 296 T N 1.671 116.353 114.554 0.213 0.000 2.918 296 T HA 0.073 4.425 4.350 0.004 0.000 0.302 296 T C 0.785 175.677 174.700 0.321 0.000 1.045 296 T CA -0.085 62.175 62.100 0.268 0.000 1.114 296 T CB 0.740 69.753 68.868 0.241 0.000 0.965 296 T HN 0.669 nan 8.240 nan 0.000 0.540 297 Q N 1.734 121.689 119.800 0.257 0.000 2.352 297 Q HA 0.257 4.600 4.340 0.004 0.000 0.212 297 Q C 0.069 176.238 176.000 0.281 0.000 0.888 297 Q CA -0.140 55.816 55.803 0.253 0.000 0.934 297 Q CB 0.845 29.717 28.738 0.223 0.000 1.093 297 Q HN 0.539 nan 8.270 nan 0.000 0.523 298 S N -0.835 114.993 115.700 0.213 0.000 2.583 298 S HA 0.217 4.689 4.470 0.004 0.000 0.294 298 S C -0.869 173.768 174.600 0.062 0.000 1.121 298 S CA -0.558 57.716 58.200 0.123 0.000 0.910 298 S CB 1.494 64.770 63.200 0.127 0.000 1.102 298 S HN -0.046 nan 8.310 nan 0.000 0.451 299 S N 3.411 119.106 115.700 -0.007 0.000 2.573 299 S HA 0.129 4.601 4.470 0.004 0.000 0.244 299 S C 1.362 175.969 174.600 0.011 0.000 0.984 299 S CA -0.182 58.068 58.200 0.084 0.000 1.001 299 S CB 0.270 63.512 63.200 0.071 0.000 0.788 299 S HN 0.728 nan 8.310 nan 0.000 0.456 300 Q N 1.134 120.884 119.800 -0.084 0.000 1.990 300 Q HA -0.125 4.218 4.340 0.004 0.000 0.200 300 Q C 1.515 177.460 176.000 -0.091 0.000 0.980 300 Q CA 1.519 57.245 55.803 -0.128 0.000 0.832 300 Q CB -0.210 28.388 28.738 -0.233 0.000 0.897 300 Q HN 0.399 nan 8.270 nan 0.000 0.427 301 L N 0.137 121.239 121.223 -0.201 0.000 2.021 301 L HA -0.239 4.103 4.340 0.004 0.000 0.215 301 L C 2.336 179.298 176.870 0.154 0.000 1.074 301 L CA 1.813 56.544 54.840 -0.181 0.000 0.760 301 L CB -1.077 40.682 42.059 -0.500 0.000 0.889 301 L HN 0.346 nan 8.230 nan 0.000 0.433 302 Y N -1.638 118.789 120.300 0.212 0.000 2.181 302 Y HA -0.211 4.341 4.550 0.004 0.000 0.288 302 Y C 2.312 178.249 175.900 0.061 0.000 1.146 302 Y CA 0.546 58.699 58.100 0.089 0.000 1.164 302 Y CB -0.776 37.640 38.460 -0.074 0.000 0.982 302 Y HN 0.030 nan 8.280 nan 0.000 0.515 303 L N 0.406 121.720 121.223 0.150 0.000 2.042 303 L HA -0.209 4.133 4.340 0.004 0.000 0.210 303 L C 2.158 179.075 176.870 0.078 0.000 1.076 303 L CA 1.618 56.495 54.840 0.062 0.000 0.749 303 L CB -1.069 40.986 42.059 -0.006 0.000 0.893 303 L HN 0.287 nan 8.230 nan 0.000 0.432 304 E N -1.139 119.139 120.200 0.131 0.000 2.118 304 E HA -0.238 4.115 4.350 0.004 0.000 0.195 304 E C 1.979 178.630 176.600 0.085 0.000 0.992 304 E CA 1.727 58.202 56.400 0.125 0.000 0.804 304 E CB -0.257 29.607 29.700 0.272 0.000 0.741 304 E HN 0.655 nan 8.360 nan 0.000 0.458 305 T N -1.636 113.040 114.554 0.203 0.000 3.007 305 T HA -0.093 4.259 4.350 0.004 0.000 0.270 305 T C 2.017 176.767 174.700 0.084 0.000 1.107 305 T CA 0.824 63.037 62.100 0.189 0.000 1.118 305 T CB -0.440 68.616 68.868 0.313 0.000 0.889 305 T HN 0.167 nan 8.240 nan 0.000 0.506 306 C N 1.527 120.858 119.300 0.051 0.000 2.495 306 C HA 0.341 4.804 4.460 0.004 0.000 0.275 306 C C 2.579 177.557 174.990 -0.020 0.000 1.392 306 C CA -0.338 58.685 59.018 0.008 0.000 1.766 306 C CB -1.251 26.485 27.740 -0.007 0.000 1.933 306 C HN 0.805 nan 8.230 nan 0.000 0.519 307 I N 0.898 121.440 120.570 -0.048 0.000 2.454 307 I HA -0.031 4.142 4.170 0.004 0.000 0.254 307 I C -1.023 175.050 176.117 -0.073 0.000 1.156 307 I CA 1.337 62.586 61.300 -0.084 0.000 1.433 307 I CB -1.830 36.081 38.000 -0.148 0.000 1.082 307 I HN 0.115 nan 8.210 nan 0.000 0.432 308 P HA -0.079 nan 4.420 nan 0.000 0.221 308 P C 1.682 178.989 177.300 0.013 0.000 1.150 308 P CA 1.431 64.522 63.100 -0.014 0.000 0.800 308 P CB 0.081 31.780 31.700 -0.001 0.000 0.787 309 T N -2.626 111.930 114.554 0.003 0.000 2.969 309 T HA 0.218 4.570 4.350 0.004 0.000 0.250 309 T C 1.076 175.778 174.700 0.003 0.000 1.021 309 T CA 0.237 62.341 62.100 0.006 0.000 1.003 309 T CB -0.140 68.729 68.868 0.001 0.000 1.040 309 T HN -0.099 nan 8.240 nan 0.000 0.492 310 L N 0.152 121.372 121.223 -0.005 0.000 2.817 310 L HA 0.426 4.768 4.340 0.004 0.000 0.248 310 L C 1.611 178.473 176.870 -0.014 0.000 1.133 310 L CA 0.074 54.910 54.840 -0.008 0.000 0.935 310 L CB 0.182 42.231 42.059 -0.016 0.000 1.266 310 L HN 0.462 nan 8.230 nan 0.000 0.535 311 G N 0.860 109.649 108.800 -0.018 0.000 2.556 311 G HA2 -0.291 3.671 3.960 0.004 0.000 0.283 311 G HA3 -0.291 3.671 3.960 0.004 0.000 0.283 311 G C -0.318 174.532 174.900 -0.083 0.000 1.177 311 G CA -0.050 45.030 45.100 -0.034 0.000 0.978 311 G HN 0.266 nan 8.290 nan 0.000 0.554 312 D N 1.825 122.125 120.400 -0.167 0.000 2.426 312 D HA 0.375 5.017 4.640 0.004 0.000 0.261 312 D C 0.820 177.050 176.300 -0.116 0.000 1.245 312 D CA 1.139 54.931 54.000 -0.347 0.000 0.917 312 D CB 0.703 40.958 40.800 -0.908 0.000 1.123 312 D HN 1.098 nan 8.370 nan 0.000 0.508 313 V N 0.481 120.418 119.914 0.039 0.000 2.769 313 V HA 0.852 4.975 4.120 0.004 0.000 0.312 313 V C -0.514 175.675 176.094 0.158 0.000 1.061 313 V CA -1.129 61.226 62.300 0.091 0.000 0.931 313 V CB 1.698 33.508 31.823 -0.022 0.000 1.010 313 V HN 0.318 nan 8.190 nan 0.000 0.433 314 F N 2.243 122.114 119.950 -0.131 0.000 2.629 314 F HA 0.974 5.503 4.527 0.003 0.000 0.316 314 F C -0.414 175.221 175.800 -0.275 0.000 1.081 314 F CA -0.743 57.026 58.000 -0.385 0.000 0.954 314 F CB 1.409 39.771 39.000 -1.063 0.000 1.337 314 F HN 0.977 nan 8.300 nan 0.000 0.474 315 C N 1.472 120.560 119.300 -0.354 0.000 2.888 315 C HA 0.795 5.257 4.460 0.004 0.000 0.308 315 C C -0.884 174.107 174.990 0.003 0.000 1.213 315 C CA -1.063 57.740 59.018 -0.359 0.000 1.461 315 C CB 0.866 28.456 27.740 -0.250 0.000 1.934 315 C HN 0.934 nan 8.230 nan 0.000 0.474 316 I N 3.026 123.634 120.570 0.064 0.000 2.412 316 I HA 0.578 4.750 4.170 0.004 0.000 0.279 316 I C 0.598 176.746 176.117 0.051 0.000 1.063 316 I CA 0.107 61.482 61.300 0.125 0.000 1.193 316 I CB 0.590 38.709 38.000 0.199 0.000 1.370 316 I HN 0.997 nan 8.210 nan 0.000 0.479 317 A N 5.503 128.339 122.820 0.027 0.000 2.350 317 A HA 0.720 5.042 4.320 0.004 0.000 0.318 317 A C -0.452 177.128 177.584 -0.005 0.000 1.132 317 A CA -0.674 51.371 52.037 0.014 0.000 0.811 317 A CB 1.314 20.316 19.000 0.003 0.000 1.313 317 A HN 0.487 nan 8.150 nan 0.000 0.454 318 Q N 0.666 120.443 119.800 -0.038 0.000 2.352 318 Q HA 0.363 4.705 4.340 0.004 0.000 0.260 318 Q C -0.105 175.690 176.000 -0.342 0.000 0.976 318 Q CA 0.212 55.854 55.803 -0.268 0.000 0.881 318 Q CB 1.426 29.919 28.738 -0.408 0.000 1.235 318 Q HN 0.639 nan 8.270 nan 0.000 0.419 319 S N 2.069 117.364 115.700 -0.675 0.000 2.472 319 S HA 0.615 5.087 4.470 0.004 0.000 0.303 319 S C -1.549 172.687 174.600 -0.606 0.000 1.099 319 S CA -0.509 57.362 58.200 -0.549 0.000 1.077 319 S CB 0.384 63.114 63.200 -0.784 0.000 1.031 319 S HN 0.388 nan 8.310 nan 0.000 0.487 320 Y N 3.581 123.902 120.300 0.035 0.000 2.328 320 Y HA 0.586 5.138 4.550 0.003 0.000 0.336 320 Y C 0.433 176.562 175.900 0.381 0.000 0.960 320 Y CA -0.825 57.406 58.100 0.218 0.000 1.134 320 Y CB 1.507 40.086 38.460 0.198 0.000 1.166 320 Y HN 0.468 nan 8.280 nan 0.000 0.464 321 R N 1.929 122.779 120.500 0.584 0.000 2.510 321 R HA 0.584 4.926 4.340 0.004 0.000 0.294 321 R C -0.755 175.668 176.300 0.205 0.000 1.056 321 R CA -1.036 55.270 56.100 0.345 0.000 0.918 321 R CB 1.783 32.262 30.300 0.300 0.000 1.187 321 R HN 0.765 nan 8.270 nan 0.000 0.437 322 A N 3.344 125.966 122.820 -0.331 0.000 3.046 322 A HA 0.022 4.344 4.320 0.004 0.000 0.259 322 A C 0.179 177.696 177.584 -0.111 0.000 1.843 322 A CA -0.000 51.759 52.037 -0.463 0.000 1.451 322 A CB -0.332 18.170 19.000 -0.829 0.000 1.025 322 A HN 0.518 nan 8.150 nan 0.000 0.625 323 E N 1.104 121.327 120.200 0.039 0.000 2.415 323 E HA 0.018 4.370 4.350 0.004 0.000 0.260 323 E C 0.405 177.016 176.600 0.019 0.000 1.016 323 E CA -0.105 56.307 56.400 0.020 0.000 0.924 323 E CB 0.663 30.397 29.700 0.057 0.000 0.961 323 E HN 0.289 nan 8.360 nan 0.000 0.459 324 K N 0.900 121.286 120.400 -0.023 0.000 2.366 324 K HA -0.011 4.311 4.320 0.004 0.000 0.198 324 K C 0.874 177.475 176.600 0.002 0.000 1.044 324 K CA 0.301 56.585 56.287 -0.004 0.000 0.973 324 K CB 0.255 32.743 32.500 -0.019 0.000 0.767 324 K HN 0.298 nan 8.250 nan 0.000 0.475 325 S N 0.678 116.357 115.700 -0.036 0.000 2.478 325 S HA 0.392 4.864 4.470 0.004 0.000 0.312 325 S C -0.580 173.997 174.600 -0.038 0.000 1.094 325 S CA -0.814 57.359 58.200 -0.044 0.000 1.081 325 S CB 0.954 64.101 63.200 -0.090 0.000 1.007 325 S HN 0.048 nan 8.310 nan 0.000 0.475 326 R N 2.653 123.142 120.500 -0.019 0.000 2.401 326 R HA 0.416 4.758 4.340 0.004 0.000 0.299 326 R C 0.547 176.816 176.300 -0.052 0.000 1.064 326 R CA 0.092 56.158 56.100 -0.057 0.000 1.000 326 R CB 0.703 30.936 30.300 -0.113 0.000 0.973 326 R HN 0.821 nan 8.270 nan 0.000 0.438 327 T N -1.258 113.270 114.554 -0.043 0.000 2.696 327 T HA 0.327 4.679 4.350 0.004 0.000 0.291 327 T C 0.669 175.216 174.700 -0.256 0.000 1.095 327 T CA -1.111 60.951 62.100 -0.064 0.000 1.026 327 T CB 1.494 70.380 68.868 0.030 0.000 1.390 327 T HN 0.486 nan 8.240 nan 0.000 0.513 328 R N -0.092 120.182 120.500 -0.377 0.000 2.299 328 R HA 0.236 4.578 4.340 0.004 0.000 0.197 328 R C 2.048 178.090 176.300 -0.431 0.000 0.971 328 R CA 0.679 56.324 56.100 -0.760 0.000 1.030 328 R CB -0.033 29.996 30.300 -0.453 0.000 0.932 328 R HN 0.674 nan 8.270 nan 0.000 0.477 329 R N -1.655 118.712 120.500 -0.222 0.000 2.541 329 R HA 0.183 4.525 4.340 0.004 0.000 0.332 329 R C -0.688 175.427 176.300 -0.308 0.000 0.951 329 R CA -0.315 55.651 56.100 -0.223 0.000 1.136 329 R CB 0.275 30.432 30.300 -0.238 0.000 1.449 329 R HN 0.133 nan 8.270 nan 0.000 0.531 330 H N 0.654 119.658 119.070 -0.110 0.000 2.469 330 H HA 0.518 5.076 4.556 0.003 0.000 0.342 330 H C -0.726 174.625 175.328 0.038 0.000 1.115 330 H CA -0.355 55.654 56.048 -0.065 0.000 1.204 330 H CB 1.925 31.665 29.762 -0.038 0.000 1.492 330 H HN -0.038 nan 8.280 nan 0.000 0.499 331 L N 0.736 122.076 121.223 0.195 0.000 2.279 331 L HA 0.536 4.878 4.340 0.004 0.000 0.262 331 L C 0.904 177.988 176.870 0.358 0.000 1.019 331 L CA -0.965 54.060 54.840 0.308 0.000 0.823 331 L CB 1.715 43.946 42.059 0.287 0.000 1.358 331 L HN 0.710 nan 8.230 nan 0.000 0.432 332 A N 0.108 123.151 122.820 0.372 0.000 2.178 332 A HA 0.097 4.419 4.320 0.004 0.000 0.211 332 A C 0.471 178.254 177.584 0.332 0.000 1.157 332 A CA 0.638 52.920 52.037 0.407 0.000 0.780 332 A CB -0.066 19.197 19.000 0.439 0.000 0.828 332 A HN 0.737 nan 8.150 nan 0.000 0.476 333 E N -0.662 119.671 120.200 0.222 0.000 2.291 333 E HA 0.519 4.871 4.350 0.004 0.000 0.276 333 E C -1.770 174.887 176.600 0.095 0.000 0.896 333 E CA -0.802 55.588 56.400 -0.017 0.000 0.774 333 E CB 1.229 30.870 29.700 -0.098 0.000 1.227 333 E HN 0.394 nan 8.360 nan 0.000 0.413 334 Y N 0.638 120.864 120.300 -0.124 0.000 2.615 334 Y HA 0.798 5.350 4.550 0.003 0.000 0.341 334 Y C -1.075 174.787 175.900 -0.063 0.000 1.089 334 Y CA -1.336 56.729 58.100 -0.059 0.000 1.049 334 Y CB 0.996 39.436 38.460 -0.032 0.000 1.296 334 Y HN 0.422 nan 8.280 nan 0.000 0.470 335 A N 1.644 124.536 122.820 0.121 0.000 2.347 335 A HA 0.258 4.580 4.320 0.004 0.000 0.287 335 A C -1.217 176.504 177.584 0.229 0.000 1.199 335 A CA -0.257 51.836 52.037 0.094 0.000 0.851 335 A CB -0.802 18.271 19.000 0.121 0.000 1.118 335 A HN 0.927 nan 8.150 nan 0.000 0.525 336 H N 2.705 121.790 119.070 0.024 0.000 2.623 336 H HA 0.444 5.002 4.556 0.004 0.000 0.299 336 H C -0.981 174.418 175.328 0.118 0.000 1.052 336 H CA -0.723 55.393 56.048 0.113 0.000 1.231 336 H CB 0.831 30.570 29.762 -0.039 0.000 1.389 336 H HN 0.393 nan 8.280 nan 0.000 0.469 337 V N 5.876 126.010 119.914 0.366 0.000 2.372 337 V HA 0.114 4.237 4.120 0.004 0.000 0.261 337 V C 0.197 176.419 176.094 0.214 0.000 1.055 337 V CA -0.072 62.384 62.300 0.261 0.000 0.930 337 V CB 0.739 32.726 31.823 0.272 0.000 1.031 337 V HN 0.830 nan 8.190 nan 0.000 0.479 338 E N 2.708 122.918 120.200 0.018 0.000 2.235 338 E HA 0.869 5.221 4.350 0.004 0.000 0.265 338 E C -0.416 176.040 176.600 -0.239 0.000 0.940 338 E CA -0.664 55.647 56.400 -0.148 0.000 0.819 338 E CB 2.353 31.884 29.700 -0.283 0.000 1.206 338 E HN 0.796 nan 8.360 nan 0.000 0.409 339 A N 1.949 124.491 122.820 -0.463 0.000 2.572 339 A HA 0.672 4.994 4.320 0.004 0.000 0.295 339 A C -1.420 176.005 177.584 -0.266 0.000 1.072 339 A CA -0.552 51.264 52.037 -0.369 0.000 0.691 339 A CB 1.974 20.713 19.000 -0.434 0.000 1.291 339 A HN 0.543 nan 8.150 nan 0.000 0.404 340 E N -0.302 119.875 120.200 -0.039 0.000 2.304 340 E HA 0.615 4.967 4.350 0.004 0.000 0.277 340 E C -1.777 174.848 176.600 0.043 0.000 0.898 340 E CA -0.178 56.224 56.400 0.003 0.000 0.764 340 E CB 1.832 31.538 29.700 0.008 0.000 1.216 340 E HN 0.772 nan 8.360 nan 0.000 0.419 341 C N 6.195 125.526 119.300 0.051 0.000 2.364 341 C HA 0.642 5.104 4.460 0.004 0.000 0.324 341 C C -2.406 172.574 174.990 -0.018 0.000 1.234 341 C CA -1.390 57.634 59.018 0.010 0.000 1.417 341 C CB 1.372 29.155 27.740 0.073 0.000 2.101 341 C HN 0.564 nan 8.230 nan 0.000 0.466 342 P HA 0.368 nan 4.420 nan 0.000 0.278 342 P C -0.514 176.695 177.300 -0.150 0.000 1.238 342 P CA 0.210 63.133 63.100 -0.294 0.000 0.794 342 P CB 0.357 31.771 31.700 -0.476 0.000 0.955 343 F N -1.212 118.718 119.950 -0.034 0.000 3.056 343 F HA -0.214 4.315 4.527 0.004 0.000 0.301 343 F C 0.677 176.441 175.800 -0.060 0.000 0.907 343 F CA 0.566 58.527 58.000 -0.066 0.000 1.113 343 F CB -2.243 36.727 39.000 -0.050 0.000 1.123 343 F HN 0.292 nan 8.300 nan 0.000 0.661 344 I N -2.685 117.907 120.570 0.037 0.000 3.239 344 I HA 0.955 5.127 4.170 0.004 0.000 0.314 344 I C 0.297 176.397 176.117 -0.028 0.000 1.126 344 I CA -0.408 60.908 61.300 0.026 0.000 0.973 344 I CB 2.506 40.534 38.000 0.047 0.000 1.252 344 I HN 0.039 nan 8.210 nan 0.000 0.463 345 T N -0.443 114.105 114.554 -0.009 0.000 2.841 345 T HA 0.366 4.718 4.350 0.004 0.000 0.276 345 T C 0.680 175.381 174.700 0.002 0.000 1.003 345 T CA -0.662 61.425 62.100 -0.022 0.000 0.995 345 T CB 1.443 70.306 68.868 -0.008 0.000 1.260 345 T HN 0.690 nan 8.240 nan 0.000 0.581 346 L N 0.682 121.909 121.223 0.006 0.000 2.079 346 L HA 0.015 4.357 4.340 0.004 0.000 0.210 346 L C 1.842 178.728 176.870 0.027 0.000 1.081 346 L CA 2.043 56.897 54.840 0.024 0.000 0.752 346 L CB -1.220 40.856 42.059 0.027 0.000 0.896 346 L HN 0.704 nan 8.230 nan 0.000 0.433 347 D N -0.530 119.881 120.400 0.019 0.000 2.178 347 D HA -0.144 4.498 4.640 0.004 0.000 0.202 347 D C 1.767 178.076 176.300 0.016 0.000 0.974 347 D CA 1.111 55.119 54.000 0.014 0.000 0.841 347 D CB -0.105 40.701 40.800 0.011 0.000 0.953 347 D HN 0.410 nan 8.370 nan 0.000 0.478 348 D N 0.149 120.564 120.400 0.026 0.000 2.117 348 D HA -0.109 4.534 4.640 0.004 0.000 0.198 348 D C 2.169 178.504 176.300 0.058 0.000 0.982 348 D CA 0.251 54.274 54.000 0.039 0.000 0.828 348 D CB -0.288 40.541 40.800 0.048 0.000 0.967 348 D HN 0.124 nan 8.370 nan 0.000 0.464 349 L N 0.730 121.995 121.223 0.070 0.000 1.970 349 L HA -0.167 4.175 4.340 0.004 0.000 0.212 349 L C 2.427 179.326 176.870 0.048 0.000 1.071 349 L CA 1.661 56.564 54.840 0.104 0.000 0.751 349 L CB -0.604 41.522 42.059 0.111 0.000 0.889 349 L HN -0.020 nan 8.230 nan 0.000 0.432 350 M N -1.063 118.548 119.600 0.017 0.000 2.089 350 M HA -0.296 4.187 4.480 0.004 0.000 0.257 350 M C 2.163 178.420 176.300 -0.071 0.000 1.071 350 M CA 2.084 57.369 55.300 -0.026 0.000 1.096 350 M CB -0.683 31.910 32.600 -0.012 0.000 1.330 350 M HN 0.363 nan 8.290 nan 0.000 0.403 351 E N 0.186 120.358 120.200 -0.047 0.000 2.085 351 E HA -0.222 4.130 4.350 0.004 0.000 0.194 351 E C 2.001 178.549 176.600 -0.086 0.000 0.994 351 E CA 1.356 57.712 56.400 -0.075 0.000 0.801 351 E CB -0.107 29.574 29.700 -0.031 0.000 0.743 351 E HN 0.493 nan 8.360 nan 0.000 0.453 352 K N 0.365 120.756 120.400 -0.014 0.000 2.097 352 K HA -0.070 4.252 4.320 0.004 0.000 0.205 352 K C 2.112 178.657 176.600 -0.092 0.000 1.050 352 K CA 0.783 57.094 56.287 0.041 0.000 0.938 352 K CB 0.002 32.628 32.500 0.210 0.000 0.718 352 K HN 0.106 nan 8.250 nan 0.000 0.442 353 I N 0.853 121.299 120.570 -0.207 0.000 2.226 353 I HA -0.272 3.900 4.170 0.004 0.000 0.245 353 I C 2.544 178.447 176.117 -0.358 0.000 1.100 353 I CA 1.287 62.349 61.300 -0.397 0.000 1.374 353 I CB -0.246 37.513 38.000 -0.401 0.000 1.057 353 I HN 0.280 nan 8.210 nan 0.000 0.413 354 E N 1.158 121.124 120.200 -0.389 0.000 2.077 354 E HA -0.309 4.043 4.350 0.004 0.000 0.193 354 E C 2.044 178.355 176.600 -0.482 0.000 0.989 354 E CA 1.563 57.564 56.400 -0.666 0.000 0.800 354 E CB 0.063 29.246 29.700 -0.861 0.000 0.746 354 E HN 0.332 nan 8.360 nan 0.000 0.452 355 E N 0.333 120.344 120.200 -0.314 0.000 2.110 355 E HA -0.191 4.161 4.350 0.004 0.000 0.193 355 E C 1.979 178.346 176.600 -0.389 0.000 0.988 355 E CA 0.900 57.172 56.400 -0.213 0.000 0.804 355 E CB -0.293 29.381 29.700 -0.043 0.000 0.745 355 E HN 0.300 nan 8.360 nan 0.000 0.458 356 L N -0.344 120.558 121.223 -0.535 0.000 2.017 356 L HA -0.120 4.222 4.340 0.004 0.000 0.208 356 L C 2.181 178.701 176.870 -0.583 0.000 1.073 356 L CA 1.642 55.949 54.840 -0.889 0.000 0.745 356 L CB -0.800 40.887 42.059 -0.620 0.000 0.894 356 L HN 0.114 nan 8.230 nan 0.000 0.432 357 V N -1.041 118.677 119.914 -0.327 0.000 2.358 357 V HA -0.301 3.822 4.120 0.004 0.000 0.246 357 V C 2.594 178.724 176.094 0.061 0.000 1.047 357 V CA 1.807 64.070 62.300 -0.062 0.000 1.035 357 V CB -0.596 31.252 31.823 0.041 0.000 0.658 357 V HN 0.648 nan 8.190 nan 0.000 0.452 358 C N -0.106 119.175 119.300 -0.032 0.000 2.476 358 C HA -0.094 4.368 4.460 0.004 0.000 0.278 358 C C 2.632 177.646 174.990 0.041 0.000 1.274 358 C CA 0.926 59.984 59.018 0.067 0.000 1.713 358 C CB -0.882 26.861 27.740 0.005 0.000 2.039 358 C HN 0.675 nan 8.230 nan 0.000 0.484 359 D N 0.640 121.004 120.400 -0.061 0.000 2.178 359 D HA -0.117 4.525 4.640 0.004 0.000 0.201 359 D C 2.016 178.308 176.300 -0.013 0.000 0.980 359 D CA 1.527 55.518 54.000 -0.015 0.000 0.842 359 D CB -0.020 40.813 40.800 0.056 0.000 0.948 359 D HN 0.388 nan 8.370 nan 0.000 0.472 360 T N -0.939 113.563 114.554 -0.087 0.000 2.812 360 T HA -0.075 4.277 4.350 0.004 0.000 0.264 360 T C 2.071 176.844 174.700 0.122 0.000 1.042 360 T CA 0.957 63.036 62.100 -0.036 0.000 1.140 360 T CB -0.245 68.527 68.868 -0.160 0.000 0.870 360 T HN -0.012 nan 8.240 nan 0.000 0.445 361 V N 1.894 121.941 119.914 0.220 0.000 2.307 361 V HA -0.169 3.954 4.120 0.004 0.000 0.245 361 V C 2.319 178.512 176.094 0.164 0.000 1.045 361 V CA 1.803 64.258 62.300 0.258 0.000 1.024 361 V CB -0.661 31.401 31.823 0.398 0.000 0.651 361 V HN 0.371 nan 8.190 nan 0.000 0.449 362 D N -0.053 120.430 120.400 0.137 0.000 2.103 362 D HA -0.178 4.464 4.640 0.004 0.000 0.190 362 D C 2.421 178.766 176.300 0.075 0.000 0.997 362 D CA 1.492 55.552 54.000 0.100 0.000 0.833 362 D CB -0.283 40.564 40.800 0.078 0.000 0.961 362 D HN 0.314 nan 8.370 nan 0.000 0.447 363 R N -0.188 120.350 120.500 0.064 0.000 2.103 363 R HA -0.103 4.239 4.340 0.004 0.000 0.242 363 R C 2.431 178.760 176.300 0.048 0.000 1.142 363 R CA 0.671 56.802 56.100 0.051 0.000 0.960 363 R CB -0.509 29.817 30.300 0.043 0.000 0.858 363 R HN 0.207 nan 8.270 nan 0.000 0.439 364 L N 0.623 121.881 121.223 0.057 0.000 2.201 364 L HA -0.119 4.223 4.340 0.004 0.000 0.212 364 L C 1.859 178.746 176.870 0.029 0.000 1.105 364 L CA 1.145 56.011 54.840 0.043 0.000 0.775 364 L CB 0.076 42.166 42.059 0.051 0.000 0.913 364 L HN 0.170 nan 8.230 nan 0.000 0.440 365 L N -1.511 119.739 121.223 0.046 0.000 2.249 365 L HA 0.026 4.368 4.340 0.004 0.000 0.207 365 L C 2.661 179.555 176.870 0.039 0.000 1.090 365 L CA 0.669 55.536 54.840 0.044 0.000 0.802 365 L CB -0.674 41.430 42.059 0.075 0.000 0.947 365 L HN 0.207 nan 8.230 nan 0.000 0.453 366 A N -0.340 122.505 122.820 0.042 0.000 1.978 366 A HA -0.231 4.091 4.320 0.004 0.000 0.220 366 A C 0.922 178.522 177.584 0.027 0.000 1.170 366 A CA 1.196 53.254 52.037 0.034 0.000 0.636 366 A CB -0.656 18.365 19.000 0.036 0.000 0.810 366 A HN 0.410 nan 8.150 nan 0.000 0.448 367 D N -1.385 119.029 120.400 0.025 0.000 2.264 367 D HA 0.328 4.970 4.640 0.004 0.000 0.250 367 D C 0.908 177.216 176.300 0.013 0.000 1.113 367 D CA -0.148 53.863 54.000 0.018 0.000 0.871 367 D CB 0.857 41.667 40.800 0.018 0.000 1.167 367 D HN 0.318 nan 8.370 nan 0.000 0.447 368 E N 1.670 121.877 120.200 0.010 0.000 2.033 368 E HA -0.137 4.215 4.350 0.004 0.000 0.189 368 E C 1.388 177.989 176.600 0.002 0.000 0.979 368 E CA 0.575 56.980 56.400 0.007 0.000 0.802 368 E CB 0.240 29.944 29.700 0.007 0.000 0.763 368 E HN 0.514 nan 8.360 nan 0.000 0.449 369 E N 0.545 120.745 120.200 -0.001 0.000 2.130 369 E HA -0.229 4.123 4.350 0.004 0.000 0.196 369 E C 1.906 178.499 176.600 -0.011 0.000 0.998 369 E CA 1.165 57.560 56.400 -0.008 0.000 0.806 369 E CB -0.428 29.265 29.700 -0.011 0.000 0.738 369 E HN 0.282 nan 8.360 nan 0.000 0.459 370 A N 1.417 124.233 122.820 -0.007 0.000 1.902 370 A HA -0.219 4.103 4.320 0.004 0.000 0.217 370 A C 2.186 179.758 177.584 -0.020 0.000 1.181 370 A CA 1.972 54.002 52.037 -0.013 0.000 0.623 370 A CB -0.445 18.552 19.000 -0.004 0.000 0.818 370 A HN 0.239 nan 8.150 nan 0.000 0.443 371 K N 0.014 120.409 120.400 -0.009 0.000 2.026 371 K HA -0.196 4.126 4.320 0.004 0.000 0.208 371 K C 1.962 178.559 176.600 -0.006 0.000 1.048 371 K CA 1.889 58.172 56.287 -0.007 0.000 0.929 371 K CB -0.186 32.320 32.500 0.009 0.000 0.713 371 K HN 0.425 nan 8.250 nan 0.000 0.439 372 K N 0.552 120.952 120.400 0.001 0.000 2.057 372 K HA -0.118 4.204 4.320 0.004 0.000 0.207 372 K C 2.119 178.732 176.600 0.021 0.000 1.049 372 K CA 1.589 57.883 56.287 0.011 0.000 0.931 372 K CB -0.188 32.315 32.500 0.005 0.000 0.714 372 K HN 0.105 nan 8.250 nan 0.000 0.440 373 L N 0.503 121.725 121.223 -0.002 0.000 1.989 373 L HA -0.227 4.115 4.340 0.004 0.000 0.211 373 L C 2.382 179.257 176.870 0.009 0.000 1.071 373 L CA 0.863 55.702 54.840 -0.003 0.000 0.749 373 L CB -0.484 41.559 42.059 -0.027 0.000 0.890 373 L HN 0.177 nan 8.230 nan 0.000 0.431 374 L N 0.308 121.504 121.223 -0.045 0.000 2.093 374 L HA -0.204 4.138 4.340 0.004 0.000 0.208 374 L C 2.501 179.328 176.870 -0.072 0.000 1.085 374 L CA 1.859 56.630 54.840 -0.114 0.000 0.755 374 L CB -0.584 41.350 42.059 -0.209 0.000 0.904 374 L HN 0.467 nan 8.230 nan 0.000 0.435 375 E N -2.559 117.632 120.200 -0.016 0.000 2.442 375 E HA -0.223 4.129 4.350 0.004 0.000 0.195 375 E C 1.786 178.399 176.600 0.022 0.000 1.030 375 E CA 0.757 57.159 56.400 0.003 0.000 0.869 375 E CB -0.481 29.228 29.700 0.015 0.000 0.857 375 E HN 0.729 nan 8.360 nan 0.000 0.505 376 H N 0.926 119.971 119.070 -0.042 0.000 2.355 376 H HA 0.043 4.601 4.556 0.003 0.000 0.303 376 H C 1.840 177.140 175.328 -0.047 0.000 1.061 376 H CA 1.483 57.508 56.048 -0.038 0.000 1.368 376 H CB 0.221 29.965 29.762 -0.029 0.000 1.412 376 H HN 0.071 nan 8.280 nan 0.000 0.523 377 I N 0.336 120.943 120.570 0.062 0.000 2.546 377 I HA -0.101 4.071 4.170 0.004 0.000 0.255 377 I C 0.280 176.341 176.117 -0.093 0.000 1.163 377 I CA 0.852 62.142 61.300 -0.016 0.000 1.457 377 I CB -0.772 37.224 38.000 -0.008 0.000 1.092 377 I HN 0.363 nan 8.210 nan 0.000 0.434 378 N N 0.217 118.862 118.700 -0.092 0.000 2.751 378 N HA 0.198 4.940 4.740 0.004 0.000 0.238 378 N C -2.212 173.275 175.510 -0.039 0.000 1.351 378 N CA -1.147 51.853 53.050 -0.084 0.000 0.751 378 N CB 1.203 39.617 38.487 -0.121 0.000 1.342 378 N HN -0.195 nan 8.380 nan 0.000 0.540 379 P HA -0.015 nan 4.420 nan 0.000 0.221 379 P C 0.711 178.010 177.300 -0.002 0.000 1.150 379 P CA 1.067 64.153 63.100 -0.023 0.000 0.800 379 P CB 0.463 32.136 31.700 -0.045 0.000 0.787 380 K N -1.703 118.690 120.400 -0.011 0.000 2.418 380 K HA 0.028 4.350 4.320 0.004 0.000 0.195 380 K C 0.599 177.183 176.600 -0.027 0.000 1.035 380 K CA -0.242 56.029 56.287 -0.027 0.000 1.003 380 K CB -0.402 32.069 32.500 -0.049 0.000 0.793 380 K HN 0.123 nan 8.250 nan 0.000 0.494 381 F N 2.778 122.641 119.950 -0.145 0.000 2.623 381 F HA -0.128 4.402 4.527 0.004 0.000 0.383 381 F C 0.283 176.005 175.800 -0.129 0.000 1.077 381 F CA 0.625 58.513 58.000 -0.186 0.000 1.268 381 F CB 0.352 39.214 39.000 -0.230 0.000 1.053 381 F HN -0.042 nan 8.300 nan 0.000 0.571 382 Q N 7.322 126.578 119.800 -0.906 0.000 2.375 382 Q HA 0.465 4.807 4.340 0.004 0.000 0.271 382 Q C -2.591 172.884 176.000 -0.875 0.000 1.074 382 Q CA -2.372 53.061 55.803 -0.617 0.000 0.808 382 Q CB 2.043 30.589 28.738 -0.321 0.000 1.327 382 Q HN 0.342 nan 8.270 nan 0.000 0.441 383 P HA 0.066 nan 4.420 nan 0.000 0.264 383 P C -2.472 174.798 177.300 -0.050 0.000 1.193 383 P CA -0.591 62.468 63.100 -0.068 0.000 0.763 383 P CB -0.024 31.723 31.700 0.079 0.000 0.810 384 P HA 0.098 nan 4.420 nan 0.000 0.271 384 P C -0.234 177.135 177.300 0.115 0.000 1.216 384 P CA 0.081 63.221 63.100 0.067 0.000 0.771 384 P CB 0.803 32.568 31.700 0.109 0.000 0.864 385 E N 2.380 122.608 120.200 0.048 0.000 2.404 385 E HA 0.182 4.534 4.350 0.004 0.000 0.261 385 E C 0.201 176.907 176.600 0.176 0.000 1.074 385 E CA -0.054 56.391 56.400 0.076 0.000 0.917 385 E CB 0.572 30.286 29.700 0.023 0.000 0.965 385 E HN 0.350 nan 8.360 nan 0.000 0.433 386 R N 1.820 122.403 120.500 0.138 0.000 2.750 386 R HA 0.402 4.744 4.340 0.004 0.000 0.281 386 R C -2.248 174.096 176.300 0.073 0.000 0.972 386 R CA -1.840 54.344 56.100 0.140 0.000 0.912 386 R CB 0.916 31.254 30.300 0.062 0.000 1.187 386 R HN 0.480 nan 8.270 nan 0.000 0.464 387 P HA 0.184 nan 4.420 nan 0.000 0.274 387 P C -0.637 176.784 177.300 0.201 0.000 1.231 387 P CA -0.305 62.834 63.100 0.065 0.000 0.790 387 P CB 0.444 32.158 31.700 0.023 0.000 0.951 388 F N 0.393 120.313 119.950 -0.050 0.000 2.545 388 F HA 0.039 4.569 4.527 0.004 0.000 0.348 388 F C 1.204 176.965 175.800 -0.065 0.000 1.163 388 F CA -0.881 57.079 58.000 -0.067 0.000 1.331 388 F CB -0.493 38.454 39.000 -0.089 0.000 1.138 388 F HN 0.143 nan 8.300 nan 0.000 0.602 389 L N 3.920 125.190 121.223 0.078 0.000 2.500 389 L HA 0.130 4.472 4.340 0.004 0.000 0.272 389 L C 0.153 177.025 176.870 0.004 0.000 1.149 389 L CA 0.424 55.263 54.840 -0.001 0.000 0.897 389 L CB -0.181 41.830 42.059 -0.080 0.000 1.178 389 L HN 0.470 nan 8.230 nan 0.000 0.473 390 R N 5.414 125.917 120.500 0.005 0.000 2.486 390 R HA 0.761 5.104 4.340 0.004 0.000 0.286 390 R C -0.731 175.547 176.300 -0.037 0.000 0.999 390 R CA -0.532 55.563 56.100 -0.008 0.000 0.993 390 R CB 1.527 31.829 30.300 0.003 0.000 1.084 390 R HN 0.704 nan 8.270 nan 0.000 0.487 391 M N 1.031 120.598 119.600 -0.055 0.000 2.325 391 M HA 0.249 4.732 4.480 0.004 0.000 0.285 391 M C -1.598 174.647 176.300 -0.092 0.000 1.119 391 M CA -0.357 54.896 55.300 -0.079 0.000 0.959 391 M CB 2.222 34.747 32.600 -0.125 0.000 1.737 391 M HN 0.521 nan 8.290 nan 0.000 0.486 392 E N 2.061 122.217 120.200 -0.075 0.000 2.283 392 E HA 0.130 4.482 4.350 0.004 0.000 0.271 392 E C -0.272 176.264 176.600 -0.106 0.000 1.031 392 E CA -0.316 56.039 56.400 -0.075 0.000 0.868 392 E CB 1.397 31.091 29.700 -0.010 0.000 1.094 392 E HN 0.702 nan 8.360 nan 0.000 0.401 393 Y N 3.928 124.042 120.300 -0.309 0.000 2.030 393 Y HA -0.401 4.151 4.550 0.004 0.000 0.272 393 Y C 2.339 178.193 175.900 -0.076 0.000 1.185 393 Y CA 2.680 60.582 58.100 -0.331 0.000 1.120 393 Y CB -0.050 38.159 38.460 -0.418 0.000 0.955 393 Y HN 0.550 nan 8.280 nan 0.000 0.495 394 K N -0.449 120.036 120.400 0.141 0.000 2.152 394 K HA -0.210 4.112 4.320 0.004 0.000 0.206 394 K C 1.531 178.143 176.600 0.019 0.000 1.048 394 K CA 1.941 58.336 56.287 0.179 0.000 0.933 394 K CB -0.488 32.165 32.500 0.255 0.000 0.721 394 K HN 0.358 nan 8.250 nan 0.000 0.447 395 D N 1.542 121.935 120.400 -0.011 0.000 2.097 395 D HA -0.119 4.523 4.640 0.004 0.000 0.195 395 D C 2.106 178.404 176.300 -0.003 0.000 0.989 395 D CA 1.647 55.648 54.000 0.001 0.000 0.827 395 D CB -0.267 40.529 40.800 -0.008 0.000 0.966 395 D HN 0.437 nan 8.370 nan 0.000 0.456 396 A N 1.472 124.221 122.820 -0.117 0.000 1.902 396 A HA -0.163 4.159 4.320 0.004 0.000 0.217 396 A C 2.256 179.753 177.584 -0.145 0.000 1.181 396 A CA 0.875 52.820 52.037 -0.154 0.000 0.623 396 A CB -0.558 18.271 19.000 -0.285 0.000 0.818 396 A HN 0.103 nan 8.150 nan 0.000 0.443 397 I N 0.186 120.589 120.570 -0.279 0.000 2.118 397 I HA -0.264 3.908 4.170 0.004 0.000 0.241 397 I C 2.302 178.410 176.117 -0.016 0.000 1.070 397 I CA 1.866 63.042 61.300 -0.207 0.000 1.327 397 I CB -1.181 36.733 38.000 -0.144 0.000 1.034 397 I HN 0.396 nan 8.210 nan 0.000 0.405 398 K N -0.875 119.547 120.400 0.037 0.000 2.147 398 K HA -0.243 4.079 4.320 0.004 0.000 0.205 398 K C 2.085 178.751 176.600 0.109 0.000 1.049 398 K CA 1.629 57.958 56.287 0.070 0.000 0.936 398 K CB -0.350 32.186 32.500 0.059 0.000 0.722 398 K HN 0.377 nan 8.250 nan 0.000 0.446 399 W N 1.812 123.093 121.300 -0.032 0.000 2.358 399 W HA -0.144 4.518 4.660 0.004 0.000 0.303 399 W C 1.575 178.137 176.519 0.072 0.000 1.208 399 W CA 1.125 58.488 57.345 0.030 0.000 1.274 399 W CB -0.099 29.327 29.460 -0.056 0.000 1.138 399 W HN -0.082 nan 8.180 nan 0.000 0.515 400 L N 0.166 121.580 121.223 0.319 0.000 2.046 400 L HA -0.266 4.076 4.340 0.004 0.000 0.208 400 L C 2.608 179.542 176.870 0.107 0.000 1.077 400 L CA 1.598 56.538 54.840 0.167 0.000 0.747 400 L CB -1.111 40.785 42.059 -0.271 0.000 0.896 400 L HN 0.079 nan 8.230 nan 0.000 0.432 401 Q N -0.387 119.470 119.800 0.096 0.000 2.084 401 Q HA -0.261 4.081 4.340 0.004 0.000 0.202 401 Q C 2.177 178.182 176.000 0.008 0.000 0.978 401 Q CA 1.660 57.522 55.803 0.098 0.000 0.844 401 Q CB -0.120 28.676 28.738 0.097 0.000 0.898 401 Q HN 0.462 nan 8.270 nan 0.000 0.426 402 E N 0.201 120.364 120.200 -0.062 0.000 2.106 402 E HA -0.192 4.160 4.350 0.004 0.000 0.192 402 E C 0.827 177.232 176.600 -0.326 0.000 0.984 402 E CA 0.963 57.248 56.400 -0.191 0.000 0.806 402 E CB 0.116 29.670 29.700 -0.243 0.000 0.750 402 E HN 0.485 nan 8.360 nan 0.000 0.458 403 H N 0.050 118.900 119.070 -0.367 0.000 2.524 403 H HA 0.216 4.774 4.556 0.004 0.000 0.280 403 H C -0.264 175.009 175.328 -0.092 0.000 1.018 403 H CA 0.508 56.360 56.048 -0.326 0.000 1.165 403 H CB -0.144 29.215 29.762 -0.672 0.000 1.411 403 H HN 0.272 nan 8.280 nan 0.000 0.569 404 N N -0.614 118.101 118.700 0.025 0.000 2.708 404 N HA -0.176 4.566 4.740 0.004 0.000 0.249 404 N C -0.853 174.716 175.510 0.098 0.000 1.097 404 N CA 0.244 53.329 53.050 0.057 0.000 0.710 404 N CB -1.077 37.419 38.487 0.014 0.000 1.032 404 N HN 0.058 nan 8.380 nan 0.000 0.551 405 V N 0.817 120.832 119.914 0.168 0.000 2.715 405 V HA 0.061 4.183 4.120 0.004 0.000 0.299 405 V C 0.929 177.202 176.094 0.298 0.000 1.054 405 V CA 0.121 62.525 62.300 0.174 0.000 1.077 405 V CB 1.021 33.003 31.823 0.265 0.000 0.972 405 V HN 0.242 nan 8.190 nan 0.000 0.484 406 E N 3.795 124.092 120.200 0.163 0.000 2.212 406 E HA 0.437 4.789 4.350 0.004 0.000 0.270 406 E C -0.535 176.064 176.600 -0.002 0.000 0.956 406 E CA -1.019 55.419 56.400 0.063 0.000 0.825 406 E CB 1.313 31.001 29.700 -0.021 0.000 1.167 406 E HN 0.698 nan 8.360 nan 0.000 0.400 407 N N 0.650 119.117 118.700 -0.389 0.000 2.294 407 N HA -0.107 4.635 4.740 0.004 0.000 0.248 407 N C 0.500 175.865 175.510 -0.242 0.000 1.300 407 N CA -0.049 52.733 53.050 -0.448 0.000 0.925 407 N CB 0.196 38.282 38.487 -0.668 0.000 1.188 407 N HN 0.785 nan 8.380 nan 0.000 0.512 408 E N -1.545 118.445 120.200 -0.350 0.000 2.515 408 E HA -0.066 4.287 4.350 0.004 0.000 0.201 408 E C -0.081 176.158 176.600 -0.603 0.000 1.071 408 E CA 0.781 56.902 56.400 -0.466 0.000 0.880 408 E CB -0.611 28.765 29.700 -0.540 0.000 0.828 408 E HN 0.562 nan 8.360 nan 0.000 0.540 409 F N -0.329 119.568 119.950 -0.089 0.000 2.682 409 F HA 0.444 4.974 4.527 0.004 0.000 0.308 409 F C 1.561 177.314 175.800 -0.079 0.000 1.093 409 F CA -0.049 57.905 58.000 -0.076 0.000 1.244 409 F CB 1.441 40.393 39.000 -0.079 0.000 1.052 409 F HN 0.169 nan 8.300 nan 0.000 0.573 410 G N 0.169 108.985 108.800 0.027 0.000 2.184 410 G HA2 -0.223 3.739 3.960 0.004 0.000 0.206 410 G HA3 -0.223 3.739 3.960 0.004 0.000 0.206 410 G C -0.036 174.852 174.900 -0.021 0.000 0.995 410 G CA -0.488 44.609 45.100 -0.005 0.000 0.651 410 G HN 0.264 nan 8.290 nan 0.000 0.511 411 N N 1.079 119.755 118.700 -0.041 0.000 2.443 411 N HA 0.562 5.304 4.740 0.004 0.000 0.293 411 N C 0.675 176.113 175.510 -0.120 0.000 1.159 411 N CA 0.300 53.315 53.050 -0.059 0.000 0.904 411 N CB 1.192 39.651 38.487 -0.046 0.000 1.214 411 N HN 0.423 nan 8.380 nan 0.000 0.513 412 T N -1.511 113.016 114.554 -0.045 0.000 2.748 412 T HA 0.280 4.632 4.350 0.004 0.000 0.304 412 T C 0.258 174.942 174.700 -0.026 0.000 1.041 412 T CA -0.175 61.943 62.100 0.029 0.000 1.033 412 T CB -0.041 68.877 68.868 0.084 0.000 0.995 412 T HN 0.212 nan 8.240 nan 0.000 0.536 413 F N 0.353 120.341 119.950 0.063 0.000 2.412 413 F HA 0.401 4.930 4.527 0.003 0.000 0.348 413 F C 1.372 177.223 175.800 0.086 0.000 1.102 413 F CA -0.280 57.765 58.000 0.076 0.000 1.196 413 F CB 1.338 40.380 39.000 0.070 0.000 1.144 413 F HN 0.578 nan 8.300 nan 0.000 0.541 414 T N 4.047 118.730 114.554 0.215 0.000 2.795 414 T HA 0.185 4.537 4.350 0.004 0.000 0.282 414 T C -0.915 173.947 174.700 0.270 0.000 0.980 414 T CA -0.358 61.863 62.100 0.201 0.000 1.012 414 T CB 0.045 68.987 68.868 0.123 0.000 0.936 414 T HN 0.389 nan 8.240 nan 0.000 0.457 415 Y N 3.904 124.312 120.300 0.181 0.000 2.721 415 Y HA 0.347 4.899 4.550 0.004 0.000 0.329 415 Y C 1.281 177.340 175.900 0.265 0.000 1.211 415 Y CA 1.493 59.728 58.100 0.224 0.000 1.512 415 Y CB -0.057 38.506 38.460 0.173 0.000 1.249 415 Y HN 0.939 nan 8.280 nan 0.000 0.549 416 G N 3.632 112.259 108.800 -0.289 0.000 2.231 416 G HA2 -0.225 3.737 3.960 0.004 0.000 0.206 416 G HA3 -0.225 3.737 3.960 0.004 0.000 0.206 416 G C 0.044 174.960 174.900 0.027 0.000 0.996 416 G CA 0.010 44.980 45.100 -0.216 0.000 0.645 416 G HN 0.829 nan 8.290 nan 0.000 0.498 417 E N 1.006 121.306 120.200 0.166 0.000 2.345 417 E HA 0.521 4.873 4.350 0.004 0.000 0.259 417 E C -0.597 176.173 176.600 0.285 0.000 1.117 417 E CA -0.406 56.109 56.400 0.192 0.000 0.913 417 E CB 0.998 30.811 29.700 0.190 0.000 1.057 417 E HN 0.060 nan 8.360 nan 0.000 0.432 418 D N 0.918 121.453 120.400 0.224 0.000 2.382 418 D HA 0.132 4.774 4.640 0.004 0.000 0.245 418 D C -0.645 175.847 176.300 0.320 0.000 1.120 418 D CA -0.245 53.893 54.000 0.231 0.000 0.890 418 D CB 0.568 41.442 40.800 0.123 0.000 1.201 418 D HN 0.389 nan 8.370 nan 0.000 0.433 419 I N 3.207 123.974 120.570 0.328 0.000 2.297 419 I HA 0.369 4.541 4.170 0.004 0.000 0.291 419 I C 0.742 176.970 176.117 0.186 0.000 1.033 419 I CA -0.664 60.809 61.300 0.288 0.000 1.253 419 I CB 1.004 39.114 38.000 0.183 0.000 1.396 419 I HN 0.386 nan 8.210 nan 0.000 0.476 420 A N 5.338 128.260 122.820 0.171 0.000 2.257 420 A HA 0.245 4.567 4.320 0.004 0.000 0.290 420 A C 1.358 178.986 177.584 0.073 0.000 1.201 420 A CA -0.239 51.848 52.037 0.083 0.000 0.863 420 A CB 0.451 19.464 19.000 0.021 0.000 1.256 420 A HN 0.800 nan 8.150 nan 0.000 0.506 421 E N -0.574 119.654 120.200 0.046 0.000 2.023 421 E HA -0.173 4.179 4.350 0.004 0.000 0.196 421 E C 2.059 178.688 176.600 0.048 0.000 1.003 421 E CA 1.595 58.022 56.400 0.046 0.000 0.809 421 E CB -0.357 29.376 29.700 0.054 0.000 0.755 421 E HN 0.693 nan 8.360 nan 0.000 0.449 422 A N 1.187 124.031 122.820 0.039 0.000 1.892 422 A HA -0.206 4.117 4.320 0.004 0.000 0.218 422 A C 2.424 180.070 177.584 0.103 0.000 1.188 422 A CA 2.395 54.462 52.037 0.050 0.000 0.631 422 A CB -1.019 17.987 19.000 0.010 0.000 0.822 422 A HN 0.469 nan 8.150 nan 0.000 0.447 423 A N -0.933 121.963 122.820 0.125 0.000 1.969 423 A HA -0.107 4.215 4.320 0.004 0.000 0.218 423 A C 2.016 179.670 177.584 0.117 0.000 1.169 423 A CA 1.635 53.776 52.037 0.172 0.000 0.635 423 A CB -0.422 18.732 19.000 0.257 0.000 0.810 423 A HN 0.698 nan 8.150 nan 0.000 0.445 424 E N -0.057 120.184 120.200 0.068 0.000 2.015 424 E HA -0.189 4.163 4.350 0.004 0.000 0.191 424 E C 2.253 178.842 176.600 -0.018 0.000 0.991 424 E CA 0.910 57.313 56.400 0.006 0.000 0.802 424 E CB -0.135 29.576 29.700 0.020 0.000 0.759 424 E HN 0.569 nan 8.360 nan 0.000 0.447 425 R N -0.427 120.085 120.500 0.020 0.000 2.117 425 R HA -0.186 4.156 4.340 0.004 0.000 0.243 425 R C 2.334 178.653 176.300 0.032 0.000 1.143 425 R CA 1.646 57.753 56.100 0.012 0.000 0.968 425 R CB -0.474 29.851 30.300 0.041 0.000 0.863 425 R HN 0.246 nan 8.270 nan 0.000 0.444 426 F N 1.193 121.118 119.950 -0.041 0.000 2.102 426 F HA -0.190 4.339 4.527 0.003 0.000 0.298 426 F C 2.457 178.216 175.800 -0.069 0.000 1.105 426 F CA 1.622 59.620 58.000 -0.005 0.000 1.239 426 F CB -0.273 38.768 39.000 0.068 0.000 0.991 426 F HN -0.099 nan 8.300 nan 0.000 0.474 427 M N -0.463 119.048 119.600 -0.150 0.000 2.080 427 M HA -0.234 4.248 4.480 0.004 0.000 0.260 427 M C 1.924 177.810 176.300 -0.690 0.000 1.068 427 M CA 2.446 57.290 55.300 -0.759 0.000 1.109 427 M CB -0.522 31.605 32.600 -0.788 0.000 1.342 427 M HN 0.148 nan 8.290 nan 0.000 0.405 428 T N 0.485 114.796 114.554 -0.405 0.000 2.788 428 T HA -0.138 4.214 4.350 0.004 0.000 0.268 428 T C 1.176 175.711 174.700 -0.276 0.000 1.044 428 T CA 1.645 63.550 62.100 -0.325 0.000 1.139 428 T CB -0.505 68.234 68.868 -0.215 0.000 0.867 428 T HN 0.451 nan 8.240 nan 0.000 0.454 429 D N 0.963 121.218 120.400 -0.242 0.000 2.123 429 D HA -0.026 4.616 4.640 0.004 0.000 0.200 429 D C 2.408 178.566 176.300 -0.236 0.000 0.976 429 D CA 1.126 55.011 54.000 -0.193 0.000 0.831 429 D CB -0.698 40.019 40.800 -0.137 0.000 0.974 429 D HN 0.331 nan 8.370 nan 0.000 0.469 430 T N 1.195 115.540 114.554 -0.349 0.000 2.674 430 T HA -0.061 4.291 4.350 0.004 0.000 0.265 430 T C 2.240 176.842 174.700 -0.163 0.000 1.039 430 T CA 0.641 62.578 62.100 -0.271 0.000 1.150 430 T CB -0.265 68.430 68.868 -0.289 0.000 0.864 430 T HN 0.142 nan 8.240 nan 0.000 0.427 431 I N 1.200 121.618 120.570 -0.253 0.000 2.361 431 I HA -0.142 4.030 4.170 0.004 0.000 0.251 431 I C 1.255 177.269 176.117 -0.173 0.000 1.133 431 I CA 0.731 61.905 61.300 -0.211 0.000 1.413 431 I CB -0.487 37.294 38.000 -0.364 0.000 1.073 431 I HN 0.299 nan 8.210 nan 0.000 0.424 432 N N 1.265 119.851 118.700 -0.191 0.000 2.754 432 N HA -0.169 4.573 4.740 0.004 0.000 0.248 432 N C -0.772 174.652 175.510 -0.144 0.000 1.093 432 N CA 0.858 53.822 53.050 -0.144 0.000 0.699 432 N CB -0.476 37.947 38.487 -0.107 0.000 1.016 432 N HN 0.279 nan 8.380 nan 0.000 0.552 433 K N -0.882 119.404 120.400 -0.189 0.000 2.480 433 K HA 0.555 4.877 4.320 0.004 0.000 0.258 433 K C -2.733 173.683 176.600 -0.306 0.000 0.990 433 K CA -1.771 54.381 56.287 -0.225 0.000 0.857 433 K CB 0.819 33.191 32.500 -0.214 0.000 1.384 433 K HN -0.148 nan 8.250 nan 0.000 0.446 434 P HA 0.177 nan 4.420 nan 0.000 0.266 434 P C -0.608 176.437 177.300 -0.425 0.000 1.195 434 P CA 0.279 63.008 63.100 -0.618 0.000 0.768 434 P CB 0.318 31.192 31.700 -1.375 0.000 0.838 435 I N 3.013 123.413 120.570 -0.284 0.000 2.512 435 I HA 0.219 4.391 4.170 0.004 0.000 0.287 435 I C -0.336 175.733 176.117 -0.080 0.000 1.069 435 I CA -0.639 60.556 61.300 -0.174 0.000 1.056 435 I CB 1.639 39.513 38.000 -0.210 0.000 1.229 435 I HN 0.060 nan 8.210 nan 0.000 0.429 436 L N 6.817 128.034 121.223 -0.010 0.000 2.334 436 L HA 0.277 4.619 4.340 0.004 0.000 0.286 436 L C -0.396 176.461 176.870 -0.022 0.000 1.108 436 L CA -0.358 54.491 54.840 0.014 0.000 0.875 436 L CB 0.505 42.590 42.059 0.044 0.000 1.246 436 L HN 0.411 nan 8.230 nan 0.000 0.439 437 L N 5.044 126.256 121.223 -0.019 0.000 2.261 437 L HA 0.352 4.694 4.340 0.004 0.000 0.289 437 L C -0.111 176.704 176.870 -0.093 0.000 1.059 437 L CA 0.127 54.918 54.840 -0.081 0.000 0.816 437 L CB 0.497 42.524 42.059 -0.054 0.000 1.191 437 L HN 0.667 nan 8.230 nan 0.000 0.431 438 N N 2.602 121.203 118.700 -0.165 0.000 2.312 438 N HA 0.678 5.421 4.740 0.004 0.000 0.296 438 N C -1.041 174.357 175.510 -0.188 0.000 1.193 438 N CA -0.981 52.005 53.050 -0.107 0.000 0.773 438 N CB 1.176 39.654 38.487 -0.015 0.000 1.435 438 N HN 0.447 nan 8.380 nan 0.000 0.484 439 R N -0.451 120.007 120.500 -0.070 0.000 3.157 439 R HA -0.134 4.208 4.340 0.004 0.000 0.259 439 R C -1.188 175.051 176.300 -0.103 0.000 1.018 439 R CA 0.066 56.148 56.100 -0.030 0.000 0.678 439 R CB -2.049 28.251 30.300 0.000 0.000 1.225 439 R HN 0.490 nan 8.270 nan 0.000 0.408 440 F N 1.045 120.952 119.950 -0.071 0.000 2.444 440 F HA 0.240 4.769 4.527 0.004 0.000 0.331 440 F C -1.189 174.407 175.800 -0.340 0.000 1.167 440 F CA -1.977 55.835 58.000 -0.313 0.000 1.262 440 F CB 0.123 38.984 39.000 -0.232 0.000 1.196 440 F HN -0.021 nan 8.300 nan 0.000 0.583 441 P HA 0.007 nan 4.420 nan 0.000 0.269 441 P C 0.366 177.596 177.300 -0.116 0.000 1.209 441 P CA 0.139 63.112 63.100 -0.211 0.000 0.776 441 P CB 0.815 32.320 31.700 -0.325 0.000 0.876 442 S N 1.550 117.208 115.700 -0.068 0.000 2.423 442 S HA -0.170 4.302 4.470 0.004 0.000 0.231 442 S C 1.428 175.982 174.600 -0.076 0.000 1.014 442 S CA 1.027 59.188 58.200 -0.064 0.000 0.965 442 S CB -0.808 62.370 63.200 -0.037 0.000 0.785 442 S HN 0.369 nan 8.310 nan 0.000 0.495 443 E N 1.604 121.763 120.200 -0.069 0.000 2.204 443 E HA -0.054 4.298 4.350 0.004 0.000 0.195 443 E C 1.767 178.322 176.600 -0.073 0.000 0.990 443 E CA 1.326 57.691 56.400 -0.060 0.000 0.821 443 E CB -0.291 29.384 29.700 -0.042 0.000 0.750 443 E HN 0.947 nan 8.360 nan 0.000 0.477 444 I N -2.121 118.390 120.570 -0.099 0.000 3.941 444 I HA 0.211 4.384 4.170 0.004 0.000 0.335 444 I C 0.294 176.316 176.117 -0.159 0.000 1.402 444 I CA -0.361 60.876 61.300 -0.106 0.000 1.112 444 I CB 0.306 38.254 38.000 -0.086 0.000 1.043 444 I HN -0.304 nan 8.210 nan 0.000 0.395 445 K N 1.918 122.215 120.400 -0.171 0.000 2.313 445 K HA 0.748 5.071 4.320 0.004 0.000 0.235 445 K C -0.265 176.177 176.600 -0.262 0.000 1.035 445 K CA -0.702 55.445 56.287 -0.233 0.000 0.868 445 K CB 1.839 34.205 32.500 -0.223 0.000 1.232 445 K HN 0.078 nan 8.250 nan 0.000 0.459 446 A N 0.709 123.279 122.820 -0.416 0.000 2.386 446 A HA 0.231 4.553 4.320 0.004 0.000 0.248 446 A C 1.025 178.228 177.584 -0.636 0.000 1.082 446 A CA -0.120 51.579 52.037 -0.563 0.000 0.789 446 A CB -0.396 18.025 19.000 -0.965 0.000 1.025 446 A HN 0.726 nan 8.150 nan 0.000 0.490 447 F N 0.670 120.347 119.950 -0.454 0.000 2.269 447 F HA -0.200 4.329 4.527 0.003 0.000 0.301 447 F C 1.486 177.126 175.800 -0.267 0.000 1.082 447 F CA 1.418 59.223 58.000 -0.326 0.000 1.360 447 F CB -1.029 37.782 39.000 -0.316 0.000 1.041 447 F HN 0.637 nan 8.300 nan 0.000 0.512 448 Y N -0.127 119.456 120.300 -1.196 0.000 2.616 448 Y HA 0.276 4.828 4.550 0.004 0.000 0.296 448 Y C 0.828 176.551 175.900 -0.295 0.000 1.154 448 Y CA -1.167 56.482 58.100 -0.752 0.000 1.325 448 Y CB -1.462 36.513 38.460 -0.808 0.000 1.007 448 Y HN 0.054 nan 8.280 nan 0.000 0.542 449 M N 2.079 121.497 119.600 -0.304 0.000 2.217 449 M HA 0.096 4.578 4.480 0.004 0.000 0.354 449 M C 0.022 176.311 176.300 -0.019 0.000 1.225 449 M CA -0.257 54.979 55.300 -0.107 0.000 1.137 449 M CB 0.829 33.302 32.600 -0.211 0.000 1.576 449 M HN 0.148 nan 8.290 nan 0.000 0.461 450 Q N 3.351 123.172 119.800 0.036 0.000 2.311 450 Q HA 0.089 4.432 4.340 0.004 0.000 0.272 450 Q C -0.732 175.302 176.000 0.057 0.000 1.012 450 Q CA 0.433 56.281 55.803 0.075 0.000 0.891 450 Q CB 0.613 29.413 28.738 0.103 0.000 1.201 450 Q HN 0.343 nan 8.270 nan 0.000 0.391 451 R N 3.102 123.640 120.500 0.064 0.000 2.539 451 R HA 0.143 4.485 4.340 0.004 0.000 0.275 451 R C -0.581 175.759 176.300 0.066 0.000 1.077 451 R CA -0.469 55.661 56.100 0.052 0.000 1.097 451 R CB 0.080 30.407 30.300 0.045 0.000 1.018 451 R HN 0.800 nan 8.270 nan 0.000 0.483 452 D N 0.573 121.005 120.400 0.055 0.000 2.443 452 D HA 0.071 4.713 4.640 0.004 0.000 0.239 452 D C 0.637 176.973 176.300 0.060 0.000 1.136 452 D CA 0.248 54.282 54.000 0.056 0.000 0.879 452 D CB 0.854 41.683 40.800 0.048 0.000 1.195 452 D HN 0.540 nan 8.370 nan 0.000 0.443 453 A N 3.507 126.365 122.820 0.064 0.000 2.238 453 A HA 0.014 4.336 4.320 0.004 0.000 0.208 453 A C 1.523 179.138 177.584 0.051 0.000 1.177 453 A CA 0.595 52.671 52.037 0.066 0.000 0.804 453 A CB -0.046 19.002 19.000 0.079 0.000 0.823 453 A HN 0.599 nan 8.150 nan 0.000 0.482 454 K N -0.890 119.537 120.400 0.044 0.000 2.306 454 K HA 0.069 4.391 4.320 0.004 0.000 0.200 454 K C -0.435 176.186 176.600 0.035 0.000 1.083 454 K CA 0.328 56.637 56.287 0.036 0.000 0.959 454 K CB 0.450 32.970 32.500 0.032 0.000 0.994 454 K HN 0.282 nan 8.250 nan 0.000 0.492 455 D N 0.704 121.128 120.400 0.040 0.000 2.505 455 D HA 0.098 4.740 4.640 0.004 0.000 0.250 455 D C -0.327 176.000 176.300 0.044 0.000 1.164 455 D CA -0.238 53.787 54.000 0.041 0.000 0.870 455 D CB 1.000 41.828 40.800 0.048 0.000 1.160 455 D HN -0.062 nan 8.370 nan 0.000 0.549 456 N N 1.832 120.556 118.700 0.040 0.000 2.494 456 N HA -0.110 4.632 4.740 0.004 0.000 0.182 456 N C 1.198 176.729 175.510 0.035 0.000 1.076 456 N CA 0.901 53.974 53.050 0.037 0.000 0.908 456 N CB 0.486 38.992 38.487 0.032 0.000 0.967 456 N HN 0.518 nan 8.380 nan 0.000 0.449 457 T N -1.598 112.982 114.554 0.043 0.000 3.035 457 T HA 0.093 4.446 4.350 0.004 0.000 0.268 457 T C 1.209 175.930 174.700 0.034 0.000 1.109 457 T CA 0.422 62.549 62.100 0.045 0.000 1.119 457 T CB 0.106 69.019 68.868 0.074 0.000 0.900 457 T HN -0.007 nan 8.240 nan 0.000 0.503 458 L N 1.568 122.815 121.223 0.040 0.000 2.376 458 L HA 0.616 4.958 4.340 0.004 0.000 0.267 458 L C 0.403 177.289 176.870 0.025 0.000 1.035 458 L CA -1.160 53.697 54.840 0.028 0.000 0.800 458 L CB 1.588 43.676 42.059 0.048 0.000 1.290 458 L HN 0.175 nan 8.230 nan 0.000 0.462 459 T N -3.547 111.024 114.554 0.029 0.000 2.907 459 T HA 0.330 4.682 4.350 0.004 0.000 0.292 459 T C -0.383 174.350 174.700 0.054 0.000 1.043 459 T CA -0.915 61.204 62.100 0.032 0.000 1.003 459 T CB 1.549 70.422 68.868 0.008 0.000 1.084 459 T HN 0.507 nan 8.240 nan 0.000 0.483 460 E N 2.135 122.366 120.200 0.052 0.000 1.999 460 E HA 0.278 4.630 4.350 0.004 0.000 0.296 460 E C 0.028 176.673 176.600 0.075 0.000 1.187 460 E CA -0.418 56.016 56.400 0.057 0.000 1.229 460 E CB -0.216 29.511 29.700 0.045 0.000 1.131 460 E HN 0.686 nan 8.360 nan 0.000 0.478 461 S N 0.103 115.871 115.700 0.113 0.000 2.568 461 S HA 0.690 5.162 4.470 0.004 0.000 0.302 461 S C -0.495 174.232 174.600 0.212 0.000 1.082 461 S CA -0.926 57.375 58.200 0.170 0.000 1.009 461 S CB 2.450 65.781 63.200 0.219 0.000 1.069 461 S HN 0.140 nan 8.310 nan 0.000 0.500 462 V N 0.834 120.876 119.914 0.213 0.000 2.932 462 V HA 0.624 4.746 4.120 0.004 0.000 0.307 462 V C -2.187 174.033 176.094 0.209 0.000 1.147 462 V CA -0.575 61.846 62.300 0.201 0.000 0.951 462 V CB 2.318 34.203 31.823 0.102 0.000 1.031 462 V HN 1.036 nan 8.190 nan 0.000 0.426 463 D N 4.105 124.646 120.400 0.236 0.000 2.649 463 D HA 0.477 5.119 4.640 0.004 0.000 0.249 463 D C -0.930 175.414 176.300 0.073 0.000 1.112 463 D CA -0.053 54.039 54.000 0.153 0.000 0.850 463 D CB 2.249 43.177 40.800 0.214 0.000 1.399 463 D HN 0.528 nan 8.370 nan 0.000 0.503 464 L N 3.202 124.432 121.223 0.012 0.000 2.268 464 L HA 0.381 4.724 4.340 0.004 0.000 0.289 464 L C -1.215 175.611 176.870 -0.073 0.000 1.064 464 L CA -0.192 54.630 54.840 -0.029 0.000 0.824 464 L CB 0.063 42.095 42.059 -0.045 0.000 1.202 464 L HN 0.290 nan 8.230 nan 0.000 0.433 465 L N 5.980 127.145 121.223 -0.097 0.000 2.312 465 L HA 0.517 4.859 4.340 0.004 0.000 0.281 465 L C -0.172 176.565 176.870 -0.222 0.000 1.070 465 L CA -0.359 54.400 54.840 -0.136 0.000 0.805 465 L CB 1.219 43.204 42.059 -0.124 0.000 1.174 465 L HN 0.519 nan 8.230 nan 0.000 0.434 466 M N 3.252 122.714 119.600 -0.230 0.000 2.395 466 M HA 0.461 4.943 4.480 0.004 0.000 0.307 466 M C -2.565 173.667 176.300 -0.112 0.000 1.091 466 M CA -2.553 52.562 55.300 -0.308 0.000 0.919 466 M CB 1.780 34.030 32.600 -0.583 0.000 1.662 466 M HN 0.111 nan 8.290 nan 0.000 0.440 467 P HA 0.230 nan 4.420 nan 0.000 0.266 467 P C 0.913 178.281 177.300 0.113 0.000 1.195 467 P CA 1.127 64.239 63.100 0.020 0.000 0.768 467 P CB 0.566 32.282 31.700 0.026 0.000 0.838 468 G N 0.927 109.752 108.800 0.041 0.000 2.284 468 G HA2 -0.274 3.688 3.960 0.004 0.000 0.230 468 G HA3 -0.274 3.688 3.960 0.004 0.000 0.230 468 G C 0.670 175.585 174.900 0.025 0.000 1.021 468 G CA 0.378 45.503 45.100 0.041 0.000 0.619 468 G HN 0.426 nan 8.290 nan 0.000 0.510 469 V N -0.348 119.581 119.914 0.025 0.000 3.058 469 V HA 0.635 4.757 4.120 0.004 0.000 0.233 469 V C 2.089 178.155 176.094 -0.047 0.000 1.255 469 V CA 1.927 64.218 62.300 -0.015 0.000 1.267 469 V CB -0.049 31.774 31.823 0.001 0.000 1.049 469 V HN 2.187 nan 8.190 nan 0.000 0.486 470 G N 0.835 109.601 108.800 -0.057 0.000 2.578 470 G HA2 -0.260 3.703 3.960 0.004 0.000 0.232 470 G HA3 -0.260 3.703 3.960 0.004 0.000 0.232 470 G C -0.070 174.780 174.900 -0.084 0.000 1.176 470 G CA 0.182 45.239 45.100 -0.071 0.000 0.968 470 G HN 0.543 nan 8.290 nan 0.000 0.583 471 E N 1.294 121.452 120.200 -0.071 0.000 2.351 471 E HA 0.352 4.704 4.350 0.004 0.000 0.266 471 E C 1.580 178.130 176.600 -0.083 0.000 1.031 471 E CA 0.364 56.725 56.400 -0.065 0.000 0.911 471 E CB 0.085 29.755 29.700 -0.049 0.000 0.986 471 E HN 0.785 nan 8.360 nan 0.000 0.446 472 I N 1.701 122.229 120.570 -0.069 0.000 4.032 472 I HA 0.204 4.376 4.170 0.004 0.000 0.313 472 I C -0.431 175.684 176.117 -0.005 0.000 1.272 472 I CA -0.331 60.944 61.300 -0.042 0.000 1.307 472 I CB 0.853 38.845 38.000 -0.013 0.000 1.155 472 I HN 0.099 nan 8.210 nan 0.000 0.431 473 V N 1.924 121.833 119.914 -0.009 0.000 2.604 473 V HA 0.814 4.936 4.120 0.004 0.000 0.305 473 V C 0.048 176.172 176.094 0.050 0.000 1.043 473 V CA -0.433 61.882 62.300 0.024 0.000 0.888 473 V CB 1.447 33.228 31.823 -0.069 0.000 0.995 473 V HN 0.317 nan 8.190 nan 0.000 0.429 474 G N 1.821 110.694 108.800 0.121 0.000 2.883 474 G HA2 0.687 4.649 3.960 0.004 0.000 0.285 474 G HA3 0.687 4.649 3.960 0.004 0.000 0.285 474 G C -0.310 174.701 174.900 0.185 0.000 1.526 474 G CA 0.125 45.295 45.100 0.117 0.000 1.062 474 G HN 1.126 nan 8.290 nan 0.000 0.550 475 G N 0.230 109.139 108.800 0.182 0.000 3.086 475 G HA2 0.945 4.907 3.960 0.004 0.000 0.282 475 G HA3 0.945 4.907 3.960 0.004 0.000 0.282 475 G C -0.438 174.568 174.900 0.175 0.000 1.343 475 G CA -0.069 45.164 45.100 0.223 0.000 0.895 475 G HN 1.732 nan 8.290 nan 0.000 0.557 476 S N -1.697 114.107 115.700 0.173 0.000 2.643 476 S HA 0.556 5.028 4.470 0.004 0.000 0.266 476 S C -0.891 173.760 174.600 0.085 0.000 1.130 476 S CA -0.848 57.429 58.200 0.129 0.000 0.817 476 S CB 1.083 64.360 63.200 0.128 0.000 1.107 476 S HN 0.580 nan 8.310 nan 0.000 0.471 477 M N 1.600 121.224 119.600 0.040 0.000 2.283 477 M HA 0.576 5.058 4.480 0.004 0.000 0.314 477 M C 0.104 176.375 176.300 -0.050 0.000 1.153 477 M CA -0.211 55.066 55.300 -0.039 0.000 1.084 477 M CB 0.369 32.943 32.600 -0.044 0.000 1.468 477 M HN 0.718 nan 8.290 nan 0.000 0.474 478 R N 0.918 121.299 120.500 -0.198 0.000 2.778 478 R HA 0.603 4.945 4.340 0.004 0.000 0.277 478 R C -0.442 175.839 176.300 -0.031 0.000 0.977 478 R CA -0.974 55.035 56.100 -0.151 0.000 0.950 478 R CB 0.708 30.787 30.300 -0.367 0.000 1.165 478 R HN 0.707 nan 8.270 nan 0.000 0.474 479 I N 3.301 123.916 120.570 0.075 0.000 2.741 479 I HA -0.118 4.054 4.170 0.004 0.000 0.288 479 I C 0.845 177.096 176.117 0.224 0.000 1.192 479 I CA 0.689 62.082 61.300 0.155 0.000 1.426 479 I CB 0.288 38.342 38.000 0.090 0.000 1.367 479 I HN 0.685 nan 8.210 nan 0.000 0.563 480 W N 6.004 127.302 121.300 -0.003 0.000 2.653 480 W HA 0.360 5.023 4.660 0.004 0.000 0.391 480 W C -0.563 175.990 176.519 0.056 0.000 0.962 480 W CA -0.596 56.778 57.345 0.049 0.000 1.900 480 W CB -0.345 29.162 29.460 0.078 0.000 1.176 480 W HN 0.234 nan 8.180 nan 0.000 0.582 481 K N 1.331 121.654 120.400 -0.129 0.000 2.323 481 K HA 0.206 4.528 4.320 0.004 0.000 0.259 481 K C 0.055 176.657 176.600 0.002 0.000 0.947 481 K CA -0.879 55.316 56.287 -0.153 0.000 0.819 481 K CB 2.129 34.466 32.500 -0.272 0.000 1.109 481 K HN -0.135 nan 8.250 nan 0.000 0.429 482 F N 3.012 122.910 119.950 -0.086 0.000 2.015 482 F HA -0.332 4.197 4.527 0.004 0.000 0.297 482 F C 1.453 177.233 175.800 -0.034 0.000 1.141 482 F CA 2.135 60.101 58.000 -0.056 0.000 1.192 482 F CB 0.261 39.222 39.000 -0.066 0.000 0.957 482 F HN 0.594 nan 8.300 nan 0.000 0.491 483 D N -0.049 120.506 120.400 0.258 0.000 2.123 483 D HA -0.226 4.416 4.640 0.004 0.000 0.196 483 D C 2.125 178.452 176.300 0.046 0.000 0.992 483 D CA 1.512 55.602 54.000 0.150 0.000 0.833 483 D CB -0.684 40.184 40.800 0.114 0.000 0.954 483 D HN 0.533 nan 8.370 nan 0.000 0.455 484 E N 0.540 120.752 120.200 0.020 0.000 2.049 484 E HA -0.185 4.167 4.350 0.004 0.000 0.198 484 E C 2.290 178.910 176.600 0.034 0.000 1.007 484 E CA 0.679 57.085 56.400 0.009 0.000 0.809 484 E CB -0.167 29.518 29.700 -0.024 0.000 0.749 484 E HN 0.195 nan 8.360 nan 0.000 0.450 485 L N 0.231 121.462 121.223 0.015 0.000 1.994 485 L HA -0.189 4.153 4.340 0.004 0.000 0.208 485 L C 2.699 179.660 176.870 0.152 0.000 1.071 485 L CA 1.717 56.605 54.840 0.080 0.000 0.745 485 L CB -0.439 41.602 42.059 -0.029 0.000 0.892 485 L HN 0.233 nan 8.230 nan 0.000 0.431 486 S N -0.336 115.344 115.700 -0.034 0.000 2.382 486 S HA -0.240 4.232 4.470 0.004 0.000 0.228 486 S C 2.119 176.757 174.600 0.063 0.000 1.027 486 S CA 1.706 59.877 58.200 -0.050 0.000 0.991 486 S CB -0.239 62.878 63.200 -0.137 0.000 0.823 486 S HN 0.377 nan 8.310 nan 0.000 0.469 487 K N 1.282 121.717 120.400 0.058 0.000 2.025 487 K HA 0.042 4.364 4.320 0.004 0.000 0.207 487 K C 2.161 178.800 176.600 0.065 0.000 1.049 487 K CA 1.471 57.790 56.287 0.053 0.000 0.933 487 K CB -0.969 31.553 32.500 0.038 0.000 0.714 487 K HN 0.352 nan 8.250 nan 0.000 0.438 488 A N 0.833 123.712 122.820 0.099 0.000 1.940 488 A HA -0.116 4.206 4.320 0.004 0.000 0.219 488 A C 2.072 179.658 177.584 0.002 0.000 1.176 488 A CA 1.200 53.297 52.037 0.100 0.000 0.631 488 A CB -0.771 18.338 19.000 0.182 0.000 0.814 488 A HN 0.350 nan 8.150 nan 0.000 0.446 489 F N 0.282 120.159 119.950 -0.122 0.000 1.997 489 F HA -0.202 4.327 4.527 0.004 0.000 0.296 489 F C 2.499 178.126 175.800 -0.289 0.000 1.160 489 F CA 2.173 59.943 58.000 -0.383 0.000 1.176 489 F CB -0.135 38.694 39.000 -0.286 0.000 0.964 489 F HN 0.010 nan 8.300 nan 0.000 0.484 490 K N 0.391 120.834 120.400 0.071 0.000 2.127 490 K HA -0.282 4.040 4.320 0.004 0.000 0.208 490 K C 1.694 178.276 176.600 -0.029 0.000 1.047 490 K CA 1.733 58.026 56.287 0.010 0.000 0.927 490 K CB -1.112 31.399 32.500 0.019 0.000 0.716 490 K HN 0.341 nan 8.250 nan 0.000 0.450 491 N N 0.713 119.393 118.700 -0.033 0.000 2.036 491 N HA -0.165 4.577 4.740 0.004 0.000 0.195 491 N C 1.128 176.592 175.510 -0.077 0.000 1.037 491 N CA 1.487 54.511 53.050 -0.042 0.000 0.855 491 N CB -0.080 38.391 38.487 -0.026 0.000 1.033 491 N HN -0.104 nan 8.380 nan 0.000 0.423 492 V N 1.067 120.892 119.914 -0.148 0.000 3.478 492 V HA 0.082 4.204 4.120 0.004 0.000 0.323 492 V C -0.016 175.975 176.094 -0.172 0.000 1.241 492 V CA 0.438 62.629 62.300 -0.181 0.000 1.274 492 V CB -1.680 29.977 31.823 -0.276 0.000 1.115 492 V HN 0.432 nan 8.190 nan 0.000 0.424 493 E N -0.258 119.875 120.200 -0.112 0.000 2.586 493 E HA -0.242 4.110 4.350 0.004 0.000 0.259 493 E C -0.016 176.544 176.600 -0.068 0.000 1.107 493 E CA 0.416 56.775 56.400 -0.069 0.000 0.754 493 E CB -0.995 28.675 29.700 -0.049 0.000 1.335 493 E HN 0.618 nan 8.360 nan 0.000 0.411 494 I N 0.910 121.419 120.570 -0.102 0.000 2.339 494 I HA 0.155 4.327 4.170 0.004 0.000 0.290 494 I C 0.422 176.596 176.117 0.095 0.000 0.994 494 I CA -0.900 60.381 61.300 -0.031 0.000 1.191 494 I CB 1.062 38.937 38.000 -0.208 0.000 1.343 494 I HN -0.069 nan 8.210 nan 0.000 0.458 495 D N 9.390 129.859 120.400 0.116 0.000 2.401 495 D HA 0.092 4.734 4.640 0.004 0.000 0.254 495 D C -1.489 174.875 176.300 0.105 0.000 1.192 495 D CA -1.793 52.266 54.000 0.100 0.000 0.885 495 D CB 1.163 42.028 40.800 0.108 0.000 1.147 495 D HN 0.269 nan 8.370 nan 0.000 0.478 496 P HA -0.018 nan 4.420 nan 0.000 0.245 496 P C 1.118 178.364 177.300 -0.090 0.000 1.206 496 P CA 0.237 63.091 63.100 -0.411 0.000 0.781 496 P CB 0.377 31.659 31.700 -0.696 0.000 0.994 497 K N 1.517 121.932 120.400 0.026 0.000 2.059 497 K HA -0.123 4.199 4.320 0.004 0.000 0.212 497 K C -0.641 176.071 176.600 0.187 0.000 1.050 497 K CA 2.129 58.473 56.287 0.095 0.000 0.927 497 K CB -1.398 31.153 32.500 0.085 0.000 0.714 497 K HN 0.150 nan 8.250 nan 0.000 0.447 498 P HA -0.131 nan 4.420 nan 0.000 0.230 498 P C -0.054 177.167 177.300 -0.131 0.000 1.158 498 P CA 1.175 64.333 63.100 0.096 0.000 0.769 498 P CB -0.009 31.665 31.700 -0.044 0.000 0.807 499 Y N -1.108 119.087 120.300 -0.175 0.000 2.683 499 Y HA 0.090 4.643 4.550 0.004 0.000 0.297 499 Y C 2.066 177.589 175.900 -0.628 0.000 1.147 499 Y CA -0.980 56.783 58.100 -0.561 0.000 1.274 499 Y CB -1.404 36.728 38.460 -0.546 0.000 1.143 499 Y HN -0.022 nan 8.280 nan 0.000 0.527 500 Y N -1.278 118.978 120.300 -0.073 0.000 2.181 500 Y HA -0.345 4.207 4.550 0.004 0.000 0.284 500 Y C 1.981 177.942 175.900 0.101 0.000 1.179 500 Y CA 1.235 59.355 58.100 0.034 0.000 1.179 500 Y CB -1.384 37.149 38.460 0.123 0.000 0.973 500 Y HN 0.393 nan 8.280 nan 0.000 0.519 501 W N -0.478 120.475 121.300 -0.578 0.000 2.421 501 W HA -0.202 4.460 4.660 0.004 0.000 0.270 501 W C 1.589 178.157 176.519 0.083 0.000 1.233 501 W CA 1.001 58.245 57.345 -0.169 0.000 1.226 501 W CB -1.553 27.727 29.460 -0.299 0.000 1.121 501 W HN 0.326 nan 8.180 nan 0.000 0.579 502 Y N 1.291 121.179 120.300 -0.687 0.000 2.389 502 Y HA 0.095 4.647 4.550 0.004 0.000 0.292 502 Y C 2.621 178.382 175.900 -0.232 0.000 1.117 502 Y CA 1.019 58.773 58.100 -0.576 0.000 1.195 502 Y CB -0.394 37.456 38.460 -1.016 0.000 1.076 502 Y HN -0.284 nan 8.280 nan 0.000 0.548 503 L N -0.146 120.911 121.223 -0.277 0.000 2.217 503 L HA -0.145 4.198 4.340 0.004 0.000 0.211 503 L C 1.326 178.196 176.870 0.000 0.000 1.107 503 L CA 0.919 55.535 54.840 -0.372 0.000 0.783 503 L CB -0.461 41.238 42.059 -0.601 0.000 0.919 503 L HN 0.189 nan 8.230 nan 0.000 0.442 504 D N -0.222 120.288 120.400 0.184 0.000 2.264 504 D HA -0.135 4.507 4.640 0.004 0.000 0.208 504 D C 2.293 178.780 176.300 0.312 0.000 0.966 504 D CA 0.663 54.892 54.000 0.383 0.000 0.864 504 D CB 0.062 41.139 40.800 0.462 0.000 0.933 504 D HN 0.246 nan 8.370 nan 0.000 0.499 505 Q N 0.038 119.917 119.800 0.132 0.000 2.224 505 Q HA -0.055 4.287 4.340 0.004 0.000 0.203 505 Q C 1.746 177.793 176.000 0.079 0.000 0.970 505 Q CA 0.829 56.673 55.803 0.068 0.000 0.865 505 Q CB -0.018 28.677 28.738 -0.071 0.000 0.922 505 Q HN 0.164 nan 8.270 nan 0.000 0.445 506 R N -0.362 120.201 120.500 0.104 0.000 2.300 506 R HA 0.071 4.413 4.340 0.004 0.000 0.199 506 R C 1.690 178.127 176.300 0.229 0.000 0.920 506 R CA 0.093 56.297 56.100 0.173 0.000 1.046 506 R CB -0.064 30.322 30.300 0.144 0.000 0.984 506 R HN 0.112 nan 8.270 nan 0.000 0.493 507 L N -1.419 119.938 121.223 0.224 0.000 2.189 507 L HA 0.184 4.527 4.340 0.004 0.000 0.199 507 L C -0.138 176.629 176.870 -0.172 0.000 1.074 507 L CA 1.229 56.038 54.840 -0.053 0.000 0.783 507 L CB -0.024 41.925 42.059 -0.183 0.000 0.955 507 L HN 0.027 nan 8.230 nan 0.000 0.460 508 Y N 1.460 121.806 120.300 0.078 0.000 2.714 508 Y HA 0.520 5.072 4.550 0.004 0.000 0.333 508 Y C 1.076 177.015 175.900 0.064 0.000 1.220 508 Y CA -0.363 57.773 58.100 0.061 0.000 1.513 508 Y CB -0.295 38.204 38.460 0.065 0.000 1.435 508 Y HN 0.314 nan 8.280 nan 0.000 0.489 509 G N 1.607 110.498 108.800 0.152 0.000 2.462 509 G HA2 -0.271 3.692 3.960 0.004 0.000 0.283 509 G HA3 -0.271 3.692 3.960 0.004 0.000 0.283 509 G C 0.223 175.209 174.900 0.144 0.000 1.043 509 G CA 0.242 45.431 45.100 0.148 0.000 1.300 509 G HN 0.603 nan 8.290 nan 0.000 0.518 510 T N -0.438 114.214 114.554 0.162 0.000 2.734 510 T HA 0.542 4.894 4.350 0.004 0.000 0.314 510 T C 1.096 175.951 174.700 0.259 0.000 1.057 510 T CA 1.104 63.327 62.100 0.205 0.000 1.047 510 T CB 0.327 69.358 68.868 0.272 0.000 0.991 510 T HN 1.998 nan 8.240 nan 0.000 0.540 511 C N 2.057 121.504 119.300 0.246 0.000 3.307 511 C HA 0.708 5.170 4.460 0.004 0.000 0.333 511 C C -3.185 171.731 174.990 -0.123 0.000 1.291 511 C CA -2.117 56.940 59.018 0.065 0.000 1.273 511 C CB 0.727 28.249 27.740 -0.362 0.000 1.580 511 C HN 0.601 nan 8.230 nan 0.000 0.481 512 P HA 0.310 nan 4.420 nan 0.000 0.271 512 P C -0.654 176.460 177.300 -0.309 0.000 1.233 512 P CA 1.003 63.601 63.100 -0.836 0.000 0.764 512 P CB 0.116 31.239 31.700 -0.961 0.000 0.825 513 H N 1.427 120.299 119.070 -0.330 0.000 2.985 513 H HA 0.858 5.416 4.556 0.004 0.000 0.360 513 H C -0.720 174.543 175.328 -0.108 0.000 1.221 513 H CA -1.183 54.737 56.048 -0.212 0.000 1.121 513 H CB 1.628 31.263 29.762 -0.211 0.000 1.854 513 H HN 0.520 nan 8.280 nan 0.000 0.551 514 G N -1.435 107.340 108.800 -0.043 0.000 2.682 514 G HA2 0.643 4.605 3.960 0.004 0.000 0.303 514 G HA3 0.643 4.605 3.960 0.004 0.000 0.303 514 G C -0.834 174.093 174.900 0.046 0.000 1.341 514 G CA -0.405 44.672 45.100 -0.038 0.000 0.784 514 G HN 1.094 nan 8.290 nan 0.000 0.497 515 G N -2.013 106.835 108.800 0.081 0.000 2.323 515 G HA2 0.718 4.680 3.960 0.004 0.000 0.291 515 G HA3 0.718 4.680 3.960 0.004 0.000 0.291 515 G C -1.594 173.393 174.900 0.146 0.000 1.278 515 G CA 0.477 45.605 45.100 0.048 0.000 0.860 515 G HN 2.145 nan 8.290 nan 0.000 0.504 516 Y N -2.633 117.723 120.300 0.092 0.000 2.741 516 Y HA 0.748 5.300 4.550 0.003 0.000 0.339 516 Y C -0.166 175.800 175.900 0.110 0.000 1.226 516 Y CA -1.095 57.068 58.100 0.104 0.000 1.072 516 Y CB 0.867 39.394 38.460 0.111 0.000 1.331 516 Y HN 1.455 nan 8.280 nan 0.000 0.453 517 G N 1.258 110.327 108.800 0.449 0.000 2.530 517 G HA2 0.584 4.546 3.960 0.004 0.000 0.316 517 G HA3 0.584 4.546 3.960 0.004 0.000 0.316 517 G C -2.423 172.806 174.900 0.548 0.000 1.298 517 G CA -0.885 44.508 45.100 0.488 0.000 0.948 517 G HN 0.777 nan 8.290 nan 0.000 0.486 518 L N 2.618 124.158 121.223 0.529 0.000 2.333 518 L HA 0.801 5.143 4.340 0.004 0.000 0.280 518 L C 0.485 177.538 176.870 0.305 0.000 1.004 518 L CA -1.066 53.969 54.840 0.325 0.000 0.820 518 L CB 1.446 43.648 42.059 0.240 0.000 1.247 518 L HN 0.548 nan 8.230 nan 0.000 0.416 519 G N 4.189 113.085 108.800 0.160 0.000 2.365 519 G HA2 0.323 4.285 3.960 0.004 0.000 0.293 519 G HA3 0.323 4.285 3.960 0.004 0.000 0.293 519 G C 0.505 175.504 174.900 0.165 0.000 1.128 519 G CA -0.328 44.837 45.100 0.108 0.000 0.971 519 G HN 0.780 nan 8.290 nan 0.000 0.422 520 L N 2.769 124.122 121.223 0.216 0.000 2.056 520 L HA 0.051 4.394 4.340 0.004 0.000 0.207 520 L C 2.440 179.455 176.870 0.242 0.000 1.078 520 L CA 1.881 56.851 54.840 0.217 0.000 0.749 520 L CB -0.401 41.769 42.059 0.185 0.000 0.901 520 L HN 0.559 nan 8.230 nan 0.000 0.433 521 E N -0.475 119.831 120.200 0.175 0.000 2.077 521 E HA -0.165 4.187 4.350 0.004 0.000 0.193 521 E C 2.302 178.968 176.600 0.109 0.000 0.989 521 E CA 1.279 57.758 56.400 0.133 0.000 0.800 521 E CB -0.172 29.591 29.700 0.105 0.000 0.746 521 E HN 0.403 nan 8.360 nan 0.000 0.452 522 R N -0.413 120.131 120.500 0.073 0.000 2.081 522 R HA -0.126 4.216 4.340 0.004 0.000 0.235 522 R C 2.296 178.678 176.300 0.137 0.000 1.131 522 R CA 1.343 57.469 56.100 0.043 0.000 0.960 522 R CB -0.525 29.753 30.300 -0.035 0.000 0.856 522 R HN 0.220 nan 8.270 nan 0.000 0.436 523 F N 1.709 121.700 119.950 0.068 0.000 2.095 523 F HA -0.215 4.314 4.527 0.003 0.000 0.298 523 F C 2.028 177.948 175.800 0.200 0.000 1.104 523 F CA 1.501 59.584 58.000 0.139 0.000 1.232 523 F CB -0.236 38.825 39.000 0.102 0.000 0.987 523 F HN -0.125 nan 8.300 nan 0.000 0.475 524 I N -0.586 120.094 120.570 0.184 0.000 2.179 524 I HA -0.374 3.798 4.170 0.004 0.000 0.242 524 I C 2.591 178.674 176.117 -0.056 0.000 1.088 524 I CA 1.313 62.632 61.300 0.032 0.000 1.357 524 I CB -0.838 37.231 38.000 0.115 0.000 1.051 524 I HN 0.276 nan 8.210 nan 0.000 0.409 525 C N -0.116 119.190 119.300 0.009 0.000 2.401 525 C HA -0.245 4.217 4.460 0.004 0.000 0.276 525 C C 2.651 177.630 174.990 -0.018 0.000 1.233 525 C CA 0.881 59.896 59.018 -0.004 0.000 1.753 525 C CB -1.283 26.468 27.740 0.019 0.000 2.029 525 C HN 0.786 nan 8.230 nan 0.000 0.478 526 W N 1.224 122.423 121.300 -0.170 0.000 2.378 526 W HA -0.079 4.583 4.660 0.004 0.000 0.313 526 W C 2.204 178.620 176.519 -0.171 0.000 1.197 526 W CA 1.295 58.543 57.345 -0.162 0.000 1.304 526 W CB -0.820 28.535 29.460 -0.176 0.000 1.148 526 W HN 0.237 nan 8.180 nan 0.000 0.494 527 L N 1.490 122.403 121.223 -0.517 0.000 2.043 527 L HA -0.127 4.215 4.340 0.004 0.000 0.212 527 L C 2.182 178.602 176.870 -0.750 0.000 1.075 527 L CA 2.984 57.281 54.840 -0.904 0.000 0.752 527 L CB -1.346 40.283 42.059 -0.717 0.000 0.891 527 L HN 0.260 nan 8.230 nan 0.000 0.432 528 T N -4.019 110.275 114.554 -0.433 0.000 3.215 528 T HA 0.121 4.474 4.350 0.004 0.000 0.271 528 T C 0.881 175.461 174.700 -0.200 0.000 1.012 528 T CA 0.123 62.046 62.100 -0.295 0.000 0.899 528 T CB -1.054 67.699 68.868 -0.191 0.000 1.089 528 T HN 0.514 nan 8.240 nan 0.000 0.552 529 N N 1.023 119.590 118.700 -0.221 0.000 2.708 529 N HA -0.158 4.584 4.740 0.004 0.000 0.251 529 N C -1.114 174.347 175.510 -0.081 0.000 1.017 529 N CA 0.720 53.685 53.050 -0.142 0.000 0.742 529 N CB -0.877 37.534 38.487 -0.126 0.000 0.943 529 N HN 0.503 nan 8.380 nan 0.000 0.539 530 T N 0.582 115.098 114.554 -0.063 0.000 2.743 530 T HA 0.088 4.441 4.350 0.004 0.000 0.293 530 T C 1.369 176.068 174.700 -0.001 0.000 0.945 530 T CA -0.530 61.556 62.100 -0.024 0.000 1.030 530 T CB 1.350 70.212 68.868 -0.011 0.000 0.912 530 T HN 0.268 nan 8.240 nan 0.000 0.483 531 N N 2.246 120.954 118.700 0.014 0.000 2.021 531 N HA -0.178 4.564 4.740 0.004 0.000 0.198 531 N C 0.396 175.927 175.510 0.035 0.000 1.041 531 N CA 1.308 54.373 53.050 0.025 0.000 0.862 531 N CB 0.081 38.594 38.487 0.044 0.000 1.048 531 N HN 0.566 nan 8.380 nan 0.000 0.427 532 H N 0.011 119.073 119.070 -0.013 0.000 2.492 532 H HA 0.174 4.732 4.556 0.004 0.000 0.345 532 H C 0.927 176.252 175.328 -0.004 0.000 1.136 532 H CA -0.461 55.578 56.048 -0.015 0.000 1.202 532 H CB 1.704 31.454 29.762 -0.020 0.000 1.524 532 H HN 0.140 nan 8.280 nan 0.000 0.506 533 I N 4.496 125.141 120.570 0.124 0.000 2.394 533 I HA -0.238 3.935 4.170 0.004 0.000 0.251 533 I C 2.588 178.832 176.117 0.212 0.000 1.136 533 I CA 0.891 62.266 61.300 0.124 0.000 1.425 533 I CB -0.078 37.940 38.000 0.029 0.000 1.079 533 I HN 0.621 nan 8.210 nan 0.000 0.425 534 R N 0.055 120.766 120.500 0.352 0.000 2.159 534 R HA -0.202 4.140 4.340 0.004 0.000 0.237 534 R C 1.049 177.434 176.300 0.142 0.000 1.131 534 R CA 1.758 57.999 56.100 0.234 0.000 0.982 534 R CB -0.786 29.602 30.300 0.147 0.000 0.868 534 R HN 0.332 nan 8.270 nan 0.000 0.453 535 D N 1.230 121.699 120.400 0.115 0.000 2.363 535 D HA -0.026 4.616 4.640 0.004 0.000 0.226 535 D C 1.440 177.770 176.300 0.049 0.000 1.020 535 D CA 0.927 54.966 54.000 0.065 0.000 0.892 535 D CB 0.734 41.565 40.800 0.052 0.000 0.900 535 D HN 0.347 nan 8.370 nan 0.000 0.531 536 V N -2.164 117.789 119.914 0.065 0.000 3.483 536 V HA 0.263 4.386 4.120 0.004 0.000 0.301 536 V C 0.436 176.558 176.094 0.047 0.000 1.389 536 V CA -0.567 61.761 62.300 0.048 0.000 1.101 536 V CB -0.706 31.151 31.823 0.056 0.000 0.971 536 V HN -0.052 nan 8.190 nan 0.000 0.434 537 C N 0.049 119.379 119.300 0.050 0.000 2.391 537 C HA 0.646 5.108 4.460 0.004 0.000 0.339 537 C C 1.462 176.424 174.990 -0.047 0.000 1.205 537 C CA -0.482 58.556 59.018 0.034 0.000 1.937 537 C CB 1.555 29.347 27.740 0.087 0.000 2.341 537 C HN 0.556 nan 8.230 nan 0.000 0.516 538 L N 1.753 122.906 121.223 -0.116 0.000 1.955 538 L HA -0.043 4.299 4.340 0.004 0.000 0.213 538 L C -0.018 176.528 176.870 -0.539 0.000 1.072 538 L CA 2.183 56.808 54.840 -0.357 0.000 0.755 538 L CB -0.273 41.573 42.059 -0.356 0.000 0.888 538 L HN 0.735 nan 8.230 nan 0.000 0.432 539 Y N 0.496 120.821 120.300 0.042 0.000 2.594 539 Y HA 0.432 4.985 4.550 0.004 0.000 0.338 539 Y C -2.170 173.745 175.900 0.026 0.000 1.019 539 Y CA -3.394 54.724 58.100 0.030 0.000 1.306 539 Y CB -0.139 38.327 38.460 0.011 0.000 1.094 539 Y HN 0.156 nan 8.280 nan 0.000 0.534 540 P HA 0.318 nan 4.420 nan 0.000 0.274 540 P C -0.411 176.901 177.300 0.021 0.000 1.237 540 P CA -0.418 62.774 63.100 0.153 0.000 0.793 540 P CB 1.245 33.106 31.700 0.267 0.000 0.977 541 R N 1.802 122.328 120.500 0.043 0.000 2.513 541 R HA 0.620 4.963 4.340 0.004 0.000 0.301 541 R C -0.378 175.964 176.300 0.069 0.000 0.968 541 R CA -0.386 55.668 56.100 -0.076 0.000 0.872 541 R CB 1.062 31.374 30.300 0.020 0.000 1.177 541 R HN 0.616 nan 8.270 nan 0.000 0.444 542 F N -1.632 118.404 119.950 0.143 0.000 2.779 542 F HA 0.381 4.910 4.527 0.004 0.000 0.316 542 F C -0.390 175.500 175.800 0.149 0.000 1.164 542 F CA -1.470 56.627 58.000 0.162 0.000 0.924 542 F CB 0.369 39.461 39.000 0.152 0.000 1.348 542 F HN 0.076 nan 8.300 nan 0.000 0.467 543 V N 2.458 122.641 119.914 0.448 0.000 2.584 543 V HA 0.360 4.482 4.120 0.004 0.000 0.303 543 V C 1.002 177.257 176.094 0.269 0.000 1.035 543 V CA 1.792 64.268 62.300 0.293 0.000 1.172 543 V CB 0.225 32.187 31.823 0.232 0.000 0.896 543 V HN 2.052 nan 8.190 nan 0.000 0.486 544 G N 4.966 113.849 108.800 0.138 0.000 2.176 544 G HA2 -0.268 3.694 3.960 0.004 0.000 0.253 544 G HA3 -0.268 3.694 3.960 0.004 0.000 0.253 544 G C 0.309 175.205 174.900 -0.006 0.000 0.979 544 G CA 0.440 45.597 45.100 0.094 0.000 0.641 544 G HN 1.170 nan 8.290 nan 0.000 0.530 545 R N -0.955 119.453 120.500 -0.154 0.000 2.502 545 R HA 0.589 4.931 4.340 0.004 0.000 0.298 545 R C -0.252 175.894 176.300 -0.257 0.000 1.018 545 R CA -0.145 55.772 56.100 -0.304 0.000 0.899 545 R CB 0.864 30.730 30.300 -0.724 0.000 1.181 545 R HN 0.330 nan 8.270 nan 0.000 0.444 546 C N 4.576 123.786 119.300 -0.150 0.000 3.365 546 C HA 0.469 4.931 4.460 0.004 0.000 0.266 546 C C -0.883 174.044 174.990 -0.106 0.000 1.631 546 C CA -0.072 58.878 59.018 -0.113 0.000 1.789 546 C CB -0.021 27.675 27.740 -0.074 0.000 3.088 546 C HN 0.525 nan 8.230 nan 0.000 0.547 547 V N 2.123 121.965 119.914 -0.119 0.000 2.876 547 V HA 0.503 4.625 4.120 0.004 0.000 0.312 547 V C -2.106 173.911 176.094 -0.127 0.000 1.085 547 V CA -1.185 61.038 62.300 -0.127 0.000 0.945 547 V CB 2.429 34.190 31.823 -0.103 0.000 1.017 547 V HN 0.117 nan 8.190 nan 0.000 0.428 548 P HA 0.000 nan 4.420 nan 0.000 0.216 548 P CA 0.000 62.879 63.100 -0.369 0.000 0.800 548 P CB 0.000 31.262 31.700 -0.730 0.000 0.726