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 2bvw_1_B DATA FIRST_RESID 91 DATA SEQUENCE GNPFEGVQLW ANNYYRSEVH TLAIPQITDP ALRAAASAVA EVPSFQWLDR DATA SEQUENCE NVTVDTLLVQ TLSEIREANQ AGANPQYAAQ IVVYDLPDRD cAAAASNGEW DATA SEQUENCE AIANNGVNNY KAYINRIREI LISFSDVRTI LVIEPDSLAN MVTNMNVPKc DATA SEQUENCE SGAASTYREL TIYALKQLDL PHVAMYMDAG HAGWLGWPAN IQPAAELFAK DATA SEQUENCE IYEDAGKPRA VRGLATNVAN YNAWSVSSPP PYTSPNPNYD EKHYIEAFRP DATA SEQUENCE LLEARGFPAQ FIVDQGRSGK QPTGQKEWGH WcNAIGTGFG MRPTANTGHQ DATA SEQUENCE YVDAFVWVKP GGECDGTSDT TAARYDYHcG LEDALKPAPE AGQWFNEYFI DATA SEQUENCE QLLRNANPPF 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 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 91 G C 0.000 174.928 174.900 0.047 0.000 0.946 91 G CA 0.000 45.116 45.100 0.027 0.000 0.502 92 N N 2.092 120.835 118.700 0.072 0.000 2.431 92 N HA 0.218 4.959 4.740 0.002 0.000 0.265 92 N C -0.762 174.819 175.510 0.118 0.000 1.184 92 N CA -1.867 51.264 53.050 0.135 0.000 0.943 92 N CB 2.078 40.646 38.487 0.135 0.000 1.080 92 N HN 0.023 nan 8.380 nan 0.000 0.477 93 P HA -0.069 nan 4.420 nan 0.000 0.226 93 P C 0.678 177.874 177.300 -0.175 0.000 1.153 93 P CA 0.985 64.049 63.100 -0.060 0.000 0.777 93 P CB -0.021 31.608 31.700 -0.119 0.000 0.794 94 F N 0.885 120.868 119.950 0.056 0.000 2.789 94 F HA 0.064 4.592 4.527 0.002 0.000 0.300 94 F C 1.412 177.214 175.800 0.003 0.000 1.132 94 F CA -0.139 57.876 58.000 0.024 0.000 1.404 94 F CB -0.404 38.601 39.000 0.008 0.000 1.114 94 F HN -0.017 nan 8.300 nan 0.000 0.584 95 E N 0.021 120.303 120.200 0.137 0.000 2.313 95 E HA 0.411 4.762 4.350 0.002 0.000 0.276 95 E C 1.086 177.705 176.600 0.032 0.000 1.031 95 E CA 0.126 56.571 56.400 0.075 0.000 0.857 95 E CB 1.088 30.825 29.700 0.061 0.000 1.040 95 E HN 0.232 nan 8.360 nan 0.000 0.408 96 G N 1.800 110.611 108.800 0.018 0.000 2.153 96 G HA2 -0.278 3.684 3.960 0.002 0.000 0.252 96 G HA3 -0.278 3.684 3.960 0.002 0.000 0.252 96 G C 0.127 175.014 174.900 -0.021 0.000 0.994 96 G CA 0.417 45.515 45.100 -0.004 0.000 0.698 96 G HN 1.119 nan 8.290 nan 0.000 0.521 97 V N -4.247 115.656 119.914 -0.019 0.000 3.141 97 V HA 0.862 4.983 4.120 0.002 0.000 0.312 97 V C -0.152 175.910 176.094 -0.054 0.000 1.157 97 V CA -1.374 60.898 62.300 -0.046 0.000 1.041 97 V CB 1.839 33.638 31.823 -0.039 0.000 1.071 97 V HN 0.263 nan 8.190 nan 0.000 0.441 98 Q N 1.191 120.916 119.800 -0.124 0.000 2.235 98 Q HA 0.652 4.993 4.340 0.002 0.000 0.256 98 Q C -1.244 174.789 176.000 0.055 0.000 0.951 98 Q CA -0.702 55.023 55.803 -0.130 0.000 0.890 98 Q CB 2.405 30.858 28.738 -0.476 0.000 1.279 98 Q HN 0.676 nan 8.270 nan 0.000 0.444 99 L N 1.786 123.090 121.223 0.135 0.000 2.276 99 L HA 0.286 4.628 4.340 0.002 0.000 0.286 99 L C -0.228 176.852 176.870 0.349 0.000 1.061 99 L CA -0.629 54.333 54.840 0.203 0.000 0.807 99 L CB 0.584 42.722 42.059 0.132 0.000 1.177 99 L HN 0.528 nan 8.230 nan 0.000 0.429 100 W N 4.087 125.498 121.300 0.184 0.000 2.253 100 W HA 0.352 5.013 4.660 0.002 0.000 0.322 100 W C -0.425 176.109 176.519 0.024 0.000 1.342 100 W CA -0.734 56.661 57.345 0.084 0.000 1.218 100 W CB 0.996 30.438 29.460 -0.030 0.000 1.205 100 W HN 0.523 nan 8.180 nan 0.000 0.551 101 A N 5.955 128.528 122.820 -0.412 0.000 2.269 101 A HA 0.242 4.563 4.320 0.002 0.000 0.302 101 A C -0.099 177.239 177.584 -0.410 0.000 1.266 101 A CA -0.614 51.261 52.037 -0.271 0.000 0.894 101 A CB -0.052 18.814 19.000 -0.223 0.000 1.147 101 A HN 0.719 nan 8.150 nan 0.000 0.537 102 N N 1.507 120.215 118.700 0.014 0.000 2.444 102 N HA 0.057 4.799 4.740 0.002 0.000 0.255 102 N C 0.351 175.958 175.510 0.161 0.000 1.255 102 N CA -0.203 52.965 53.050 0.197 0.000 0.933 102 N CB 0.448 39.141 38.487 0.343 0.000 1.143 102 N HN 0.493 nan 8.380 nan 0.000 0.453 103 N N -0.655 118.169 118.700 0.208 0.000 2.463 103 N HA -0.083 4.658 4.740 0.002 0.000 0.181 103 N C 0.741 176.349 175.510 0.163 0.000 1.078 103 N CA 0.324 53.455 53.050 0.135 0.000 0.902 103 N CB -0.246 38.312 38.487 0.118 0.000 0.970 103 N HN 0.674 nan 8.380 nan 0.000 0.451 104 Y N -0.376 120.004 120.300 0.133 0.000 2.133 104 Y HA -0.201 4.350 4.550 0.002 0.000 0.287 104 Y C 2.063 178.028 175.900 0.108 0.000 1.134 104 Y CA 1.645 59.814 58.100 0.116 0.000 1.133 104 Y CB -0.614 37.945 38.460 0.165 0.000 0.987 104 Y HN 0.149 nan 8.280 nan 0.000 0.502 105 Y N 1.113 121.553 120.300 0.232 0.000 2.181 105 Y HA -0.246 4.305 4.550 0.002 0.000 0.288 105 Y C 2.822 178.695 175.900 -0.045 0.000 1.146 105 Y CA 2.150 60.323 58.100 0.122 0.000 1.164 105 Y CB -0.493 38.128 38.460 0.268 0.000 0.982 105 Y HN 0.093 nan 8.280 nan 0.000 0.515 106 R N -0.514 120.029 120.500 0.072 0.000 2.091 106 R HA -0.162 4.179 4.340 0.002 0.000 0.238 106 R C 2.288 178.521 176.300 -0.112 0.000 1.136 106 R CA 1.855 57.959 56.100 0.006 0.000 0.959 106 R CB -0.407 29.915 30.300 0.037 0.000 0.856 106 R HN 0.298 nan 8.270 nan 0.000 0.437 107 S N 0.549 116.144 115.700 -0.174 0.000 2.382 107 S HA -0.124 4.347 4.470 0.002 0.000 0.228 107 S C 1.565 175.905 174.600 -0.434 0.000 1.027 107 S CA 1.345 59.402 58.200 -0.240 0.000 0.991 107 S CB -0.109 62.961 63.200 -0.216 0.000 0.823 107 S HN 0.449 nan 8.310 nan 0.000 0.469 108 E N 0.602 120.405 120.200 -0.662 0.000 2.051 108 E HA -0.114 4.237 4.350 0.002 0.000 0.192 108 E C 2.142 177.982 176.600 -1.266 0.000 0.991 108 E CA 1.304 57.080 56.400 -1.041 0.000 0.799 108 E CB -0.231 28.682 29.700 -1.311 0.000 0.748 108 E HN 0.259 nan 8.360 nan 0.000 0.449 109 V N 1.167 120.386 119.914 -1.158 0.000 2.295 109 V HA -0.253 3.868 4.120 0.002 0.000 0.246 109 V C 2.140 177.843 176.094 -0.650 0.000 1.049 109 V CA 1.822 63.527 62.300 -0.991 0.000 1.024 109 V CB -0.593 30.793 31.823 -0.728 0.000 0.648 109 V HN 0.366 nan 8.190 nan 0.000 0.447 110 H N 0.233 119.059 119.070 -0.406 0.000 2.436 110 H HA -0.056 4.501 4.556 0.002 0.000 0.294 110 H C 2.474 177.652 175.328 -0.250 0.000 1.048 110 H CA 1.994 57.888 56.048 -0.257 0.000 1.353 110 H CB 0.001 29.651 29.762 -0.187 0.000 1.414 110 H HN 0.639 nan 8.280 nan 0.000 0.536 111 T N -1.994 112.433 114.554 -0.212 0.000 3.051 111 T HA 0.123 4.474 4.350 0.002 0.000 0.255 111 T C 1.989 176.554 174.700 -0.225 0.000 1.085 111 T CA 0.148 62.136 62.100 -0.188 0.000 1.109 111 T CB -0.052 68.705 68.868 -0.184 0.000 0.921 111 T HN 0.122 nan 8.240 nan 0.000 0.488 112 L N -0.138 120.864 121.223 -0.369 0.000 2.588 112 L HA 0.548 4.890 4.340 0.002 0.000 0.194 112 L C 3.062 179.795 176.870 -0.228 0.000 1.070 112 L CA 0.585 55.231 54.840 -0.323 0.000 0.852 112 L CB -0.600 41.145 42.059 -0.524 0.000 1.199 112 L HN 0.237 nan 8.230 nan 0.000 0.486 113 A N 0.773 123.371 122.820 -0.370 0.000 1.843 113 A HA -0.057 4.264 4.320 0.002 0.000 0.213 113 A C 2.159 179.720 177.584 -0.038 0.000 1.202 113 A CA 1.143 53.123 52.037 -0.095 0.000 0.607 113 A CB -0.656 18.196 19.000 -0.247 0.000 0.847 113 A HN 0.250 nan 8.150 nan 0.000 0.445 114 I N 0.323 120.816 120.570 -0.129 0.000 2.194 114 I HA -0.191 3.980 4.170 0.002 0.000 0.246 114 I C -0.707 175.396 176.117 -0.023 0.000 1.093 114 I CA 1.464 62.723 61.300 -0.069 0.000 1.355 114 I CB -1.055 36.855 38.000 -0.150 0.000 1.046 114 I HN 0.242 nan 8.210 nan 0.000 0.413 115 P HA -0.130 nan 4.420 nan 0.000 0.226 115 P C 1.117 178.423 177.300 0.010 0.000 1.153 115 P CA 1.211 64.304 63.100 -0.012 0.000 0.777 115 P CB -0.024 31.661 31.700 -0.025 0.000 0.794 116 Q N -1.238 118.577 119.800 0.026 0.000 2.282 116 Q HA 0.198 4.539 4.340 0.002 0.000 0.206 116 Q C 0.386 176.424 176.000 0.064 0.000 0.878 116 Q CA -0.075 55.758 55.803 0.050 0.000 0.944 116 Q CB 0.396 29.180 28.738 0.077 0.000 1.100 116 Q HN 0.320 nan 8.270 nan 0.000 0.509 117 I N 0.554 121.162 120.570 0.063 0.000 2.331 117 I HA 0.068 4.239 4.170 0.002 0.000 0.292 117 I C 0.863 177.007 176.117 0.046 0.000 0.998 117 I CA -0.009 61.332 61.300 0.068 0.000 1.267 117 I CB 1.856 39.910 38.000 0.090 0.000 1.386 117 I HN -0.050 nan 8.210 nan 0.000 0.476 118 T N 2.434 117.012 114.554 0.040 0.000 3.044 118 T HA -0.035 4.316 4.350 0.002 0.000 0.255 118 T C 0.613 175.329 174.700 0.027 0.000 1.073 118 T CA 0.319 62.437 62.100 0.030 0.000 1.125 118 T CB -0.109 68.774 68.868 0.025 0.000 0.908 118 T HN 0.564 nan 8.240 nan 0.000 0.480 119 D N 1.986 122.404 120.400 0.030 0.000 2.343 119 D HA 0.076 4.717 4.640 0.002 0.000 0.255 119 D C -1.831 174.487 176.300 0.030 0.000 1.187 119 D CA -2.000 52.016 54.000 0.027 0.000 0.875 119 D CB 1.987 42.802 40.800 0.025 0.000 1.136 119 D HN 0.016 nan 8.370 nan 0.000 0.469 120 P HA -0.091 nan 4.420 nan 0.000 0.216 120 P C 0.995 178.315 177.300 0.033 0.000 1.153 120 P CA 1.098 64.215 63.100 0.028 0.000 0.848 120 P CB 0.150 31.864 31.700 0.025 0.000 0.787 121 A N -0.762 122.078 122.820 0.033 0.000 1.969 121 A HA -0.144 4.177 4.320 0.002 0.000 0.218 121 A C 2.105 179.716 177.584 0.046 0.000 1.169 121 A CA 1.267 53.328 52.037 0.039 0.000 0.635 121 A CB -1.577 17.445 19.000 0.036 0.000 0.810 121 A HN 0.151 nan 8.150 nan 0.000 0.445 122 L N -0.495 120.754 121.223 0.042 0.000 2.217 122 L HA 0.013 4.354 4.340 0.002 0.000 0.211 122 L C 2.371 179.274 176.870 0.055 0.000 1.107 122 L CA 1.356 56.224 54.840 0.046 0.000 0.783 122 L CB -0.422 41.661 42.059 0.041 0.000 0.919 122 L HN 0.289 nan 8.230 nan 0.000 0.442 123 R N -0.903 119.626 120.500 0.048 0.000 2.092 123 R HA -0.035 4.306 4.340 0.002 0.000 0.231 123 R C 2.167 178.485 176.300 0.030 0.000 1.119 123 R CA 1.135 57.259 56.100 0.040 0.000 0.970 123 R CB -0.460 29.858 30.300 0.030 0.000 0.864 123 R HN 0.456 nan 8.270 nan 0.000 0.440 124 A N 1.156 124.000 122.820 0.040 0.000 1.930 124 A HA -0.050 4.271 4.320 0.002 0.000 0.217 124 A C 2.331 179.945 177.584 0.051 0.000 1.175 124 A CA 1.523 53.588 52.037 0.046 0.000 0.627 124 A CB -0.430 18.602 19.000 0.052 0.000 0.815 124 A HN 0.368 nan 8.150 nan 0.000 0.443 125 A N -0.089 122.765 122.820 0.057 0.000 1.930 125 A HA 0.201 4.522 4.320 0.002 0.000 0.217 125 A C 2.478 180.030 177.584 -0.054 0.000 1.175 125 A CA 1.910 53.981 52.037 0.057 0.000 0.627 125 A CB -0.931 18.124 19.000 0.091 0.000 0.815 125 A HN 0.983 nan 8.150 nan 0.000 0.443 126 A N -0.734 122.092 122.820 0.010 0.000 1.877 126 A HA -0.120 4.201 4.320 0.002 0.000 0.216 126 A C 2.480 180.058 177.584 -0.011 0.000 1.186 126 A CA 2.158 54.261 52.037 0.110 0.000 0.620 126 A CB -1.042 18.123 19.000 0.275 0.000 0.822 126 A HN 0.566 nan 8.150 nan 0.000 0.443 127 S N -0.417 115.245 115.700 -0.064 0.000 2.383 127 S HA -0.096 4.376 4.470 0.002 0.000 0.229 127 S C 2.138 176.750 174.600 0.021 0.000 1.030 127 S CA 1.686 59.854 58.200 -0.053 0.000 1.002 127 S CB -0.469 62.758 63.200 0.045 0.000 0.829 127 S HN 0.826 nan 8.310 nan 0.000 0.467 128 A N 0.436 123.259 122.820 0.005 0.000 1.898 128 A HA 0.007 4.329 4.320 0.002 0.000 0.216 128 A C 2.370 179.912 177.584 -0.070 0.000 1.181 128 A CA 1.613 53.675 52.037 0.042 0.000 0.620 128 A CB -1.128 17.981 19.000 0.182 0.000 0.819 128 A HN 0.536 nan 8.150 nan 0.000 0.442 129 V N -0.157 119.513 119.914 -0.406 0.000 2.626 129 V HA -0.074 4.048 4.120 0.002 0.000 0.252 129 V C 2.606 178.721 176.094 0.035 0.000 1.067 129 V CA 1.853 63.831 62.300 -0.536 0.000 1.081 129 V CB -0.602 30.616 31.823 -1.009 0.000 0.686 129 V HN 0.577 nan 8.190 nan 0.000 0.468 130 A N -0.502 122.393 122.820 0.125 0.000 2.125 130 A HA -0.120 4.202 4.320 0.002 0.000 0.219 130 A C 1.915 179.610 177.584 0.185 0.000 1.156 130 A CA 1.532 53.714 52.037 0.243 0.000 0.671 130 A CB -0.278 18.788 19.000 0.110 0.000 0.794 130 A HN 0.620 nan 8.150 nan 0.000 0.459 131 E N -0.293 119.957 120.200 0.083 0.000 2.479 131 E HA 0.122 4.473 4.350 0.002 0.000 0.193 131 E C -0.032 176.550 176.600 -0.030 0.000 1.049 131 E CA -0.015 56.393 56.400 0.014 0.000 0.870 131 E CB -0.069 29.634 29.700 0.006 0.000 0.944 131 E HN 0.308 nan 8.360 nan 0.000 0.492 132 V N 5.002 124.886 119.914 -0.049 0.000 2.521 132 V HA 0.060 4.181 4.120 0.002 0.000 0.286 132 V C -2.069 173.916 176.094 -0.180 0.000 1.034 132 V CA -1.085 61.079 62.300 -0.227 0.000 1.045 132 V CB 0.549 32.053 31.823 -0.532 0.000 0.974 132 V HN 0.009 nan 8.190 nan 0.000 0.480 133 P HA 0.175 nan 4.420 nan 0.000 0.273 133 P C -0.249 177.065 177.300 0.023 0.000 1.428 133 P CA -0.039 63.031 63.100 -0.050 0.000 0.995 133 P CB 0.375 32.069 31.700 -0.010 0.000 1.286 134 S N 2.927 118.692 115.700 0.108 0.000 2.654 134 S HA 0.527 4.998 4.470 0.002 0.000 0.283 134 S C 0.050 174.843 174.600 0.321 0.000 1.180 134 S CA -0.702 57.677 58.200 0.298 0.000 1.021 134 S CB 0.483 63.858 63.200 0.292 0.000 1.018 134 S HN 0.071 nan 8.310 nan 0.000 0.532 135 F N 1.311 121.430 119.950 0.282 0.000 2.563 135 F HA 0.226 4.755 4.527 0.002 0.000 0.363 135 F C 1.135 177.144 175.800 0.348 0.000 1.123 135 F CA 0.260 58.408 58.000 0.247 0.000 1.307 135 F CB 0.521 39.602 39.000 0.135 0.000 1.115 135 F HN 0.643 nan 8.300 nan 0.000 0.592 136 Q N 3.059 123.097 119.800 0.397 0.000 2.278 136 Q HA 0.239 4.580 4.340 0.002 0.000 0.257 136 Q C -1.688 174.551 176.000 0.397 0.000 0.928 136 Q CA -0.728 55.306 55.803 0.386 0.000 0.932 136 Q CB 0.739 29.615 28.738 0.231 0.000 1.221 136 Q HN 0.573 nan 8.270 nan 0.000 0.434 137 W N 4.416 125.794 121.300 0.130 0.000 2.390 137 W HA 0.351 5.012 4.660 0.002 0.000 0.312 137 W C -0.556 176.026 176.519 0.104 0.000 1.123 137 W CA -0.590 56.837 57.345 0.137 0.000 1.202 137 W CB 0.865 30.398 29.460 0.122 0.000 1.251 137 W HN 0.538 nan 8.180 nan 0.000 0.511 138 L N 4.941 126.368 121.223 0.340 0.000 2.512 138 L HA 0.092 4.433 4.340 0.002 0.000 0.247 138 L C 1.188 178.286 176.870 0.380 0.000 1.204 138 L CA -0.127 54.893 54.840 0.300 0.000 1.153 138 L CB -0.256 41.955 42.059 0.254 0.000 1.415 138 L HN 0.514 nan 8.230 nan 0.000 0.406 139 D N 0.312 120.918 120.400 0.343 0.000 2.347 139 D HA -0.051 4.590 4.640 0.002 0.000 0.213 139 D C 0.676 177.007 176.300 0.052 0.000 0.985 139 D CA 0.237 54.423 54.000 0.311 0.000 0.879 139 D CB 0.513 41.540 40.800 0.379 0.000 0.919 139 D HN 0.310 nan 8.370 nan 0.000 0.526 140 R N -0.493 120.020 120.500 0.023 0.000 2.725 140 R HA 0.254 4.595 4.340 0.002 0.000 0.277 140 R C 0.281 176.551 176.300 -0.051 0.000 0.987 140 R CA -0.695 55.332 56.100 -0.123 0.000 0.901 140 R CB 1.161 31.420 30.300 -0.068 0.000 1.207 140 R HN -0.227 nan 8.270 nan 0.000 0.463 141 N N 0.625 119.215 118.700 -0.184 0.000 2.149 141 N HA -0.171 4.571 4.740 0.002 0.000 0.188 141 N C 1.448 177.055 175.510 0.161 0.000 1.019 141 N CA 1.315 54.431 53.050 0.110 0.000 0.857 141 N CB 0.069 38.674 38.487 0.197 0.000 0.997 141 N HN 0.351 nan 8.380 nan 0.000 0.426 142 V N 0.410 120.376 119.914 0.086 0.000 2.688 142 V HA -0.221 3.900 4.120 0.002 0.000 0.256 142 V C 2.092 178.241 176.094 0.091 0.000 1.084 142 V CA 2.390 64.743 62.300 0.089 0.000 1.103 142 V CB -1.125 30.736 31.823 0.065 0.000 0.688 142 V HN 0.751 nan 8.190 nan 0.000 0.480 143 T N -3.360 111.250 114.554 0.094 0.000 2.951 143 T HA -0.107 4.244 4.350 0.002 0.000 0.268 143 T C 1.759 176.507 174.700 0.079 0.000 1.073 143 T CA 1.443 63.590 62.100 0.079 0.000 1.134 143 T CB -0.297 68.614 68.868 0.072 0.000 0.884 143 T HN 0.302 nan 8.240 nan 0.000 0.479 144 V N 2.316 122.293 119.914 0.104 0.000 2.255 144 V HA -0.145 3.977 4.120 0.002 0.000 0.247 144 V C 2.364 178.488 176.094 0.049 0.000 1.051 144 V CA 2.128 64.462 62.300 0.058 0.000 1.018 144 V CB -0.483 31.377 31.823 0.061 0.000 0.641 144 V HN 0.530 nan 8.190 nan 0.000 0.445 145 D N -0.926 119.515 120.400 0.069 0.000 2.328 145 D HA 0.040 4.681 4.640 0.002 0.000 0.221 145 D C 1.669 178.005 176.300 0.059 0.000 1.072 145 D CA 1.035 55.073 54.000 0.064 0.000 0.850 145 D CB 0.587 41.429 40.800 0.069 0.000 0.922 145 D HN 0.691 nan 8.370 nan 0.000 0.516 146 T N -2.053 112.535 114.554 0.057 0.000 3.556 146 T HA 0.024 4.375 4.350 0.002 0.000 0.204 146 T C 1.857 176.584 174.700 0.045 0.000 0.896 146 T CA -0.227 61.907 62.100 0.056 0.000 1.380 146 T CB -0.080 68.828 68.868 0.068 0.000 1.584 146 T HN -0.166 nan 8.240 nan 0.000 0.411 147 L N 1.425 122.678 121.223 0.050 0.000 2.042 147 L HA 0.128 4.469 4.340 0.002 0.000 0.210 147 L C 2.539 179.414 176.870 0.009 0.000 1.076 147 L CA 1.311 56.179 54.840 0.047 0.000 0.749 147 L CB -1.413 40.668 42.059 0.036 0.000 0.893 147 L HN 0.359 nan 8.230 nan 0.000 0.432 148 L N -1.271 119.948 121.223 -0.007 0.000 2.017 148 L HA -0.150 4.191 4.340 0.002 0.000 0.208 148 L C 2.384 179.168 176.870 -0.143 0.000 1.073 148 L CA 1.601 56.407 54.840 -0.057 0.000 0.745 148 L CB -0.574 41.461 42.059 -0.040 0.000 0.894 148 L HN 0.035 nan 8.230 nan 0.000 0.432 149 V N -0.385 119.474 119.914 -0.092 0.000 2.427 149 V HA -0.302 3.819 4.120 0.002 0.000 0.248 149 V C 2.558 178.546 176.094 -0.176 0.000 1.051 149 V CA 1.945 64.170 62.300 -0.126 0.000 1.048 149 V CB -0.682 31.166 31.823 0.042 0.000 0.666 149 V HN 0.559 nan 8.190 nan 0.000 0.456 150 Q N -0.357 119.394 119.800 -0.082 0.000 2.020 150 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 150 Q C 2.406 178.332 176.000 -0.123 0.000 0.982 150 Q CA 2.239 58.009 55.803 -0.055 0.000 0.838 150 Q CB -0.479 28.270 28.738 0.018 0.000 0.899 150 Q HN 0.602 nan 8.270 nan 0.000 0.423 151 T N 1.592 116.070 114.554 -0.125 0.000 2.652 151 T HA -0.141 4.210 4.350 0.002 0.000 0.267 151 T C 1.883 176.300 174.700 -0.472 0.000 1.039 151 T CA 1.123 63.106 62.100 -0.195 0.000 1.153 151 T CB -0.326 68.492 68.868 -0.084 0.000 0.863 151 T HN 0.166 nan 8.240 nan 0.000 0.428 152 L N 0.848 121.734 121.223 -0.561 0.000 2.079 152 L HA -0.120 4.221 4.340 0.002 0.000 0.210 152 L C 2.851 179.256 176.870 -0.775 0.000 1.081 152 L CA 0.985 55.331 54.840 -0.823 0.000 0.752 152 L CB -0.632 40.637 42.059 -1.317 0.000 0.896 152 L HN 0.238 nan 8.230 nan 0.000 0.433 153 S N -0.390 114.958 115.700 -0.586 0.000 2.368 153 S HA -0.185 4.286 4.470 0.002 0.000 0.225 153 S C 1.845 176.341 174.600 -0.174 0.000 1.030 153 S CA 1.284 59.394 58.200 -0.149 0.000 0.999 153 S CB -0.150 63.043 63.200 -0.011 0.000 0.844 153 S HN 0.467 nan 8.310 nan 0.000 0.459 154 E N 0.746 120.775 120.200 -0.284 0.000 2.072 154 E HA -0.048 4.304 4.350 0.002 0.000 0.191 154 E C 1.960 178.183 176.600 -0.628 0.000 0.985 154 E CA 0.897 57.119 56.400 -0.297 0.000 0.801 154 E CB -0.235 29.378 29.700 -0.145 0.000 0.750 154 E HN 0.467 nan 8.360 nan 0.000 0.452 155 I N 0.906 120.882 120.570 -0.989 0.000 2.179 155 I HA -0.299 3.872 4.170 0.002 0.000 0.242 155 I C 2.731 178.638 176.117 -0.349 0.000 1.088 155 I CA 1.126 61.870 61.300 -0.927 0.000 1.357 155 I CB -0.306 37.204 38.000 -0.817 0.000 1.051 155 I HN 0.049 nan 8.210 nan 0.000 0.409 156 R N 1.214 121.585 120.500 -0.215 0.000 2.094 156 R HA -0.228 4.114 4.340 0.002 0.000 0.239 156 R C 2.190 178.474 176.300 -0.027 0.000 1.137 156 R CA 1.901 57.976 56.100 -0.041 0.000 0.943 156 R CB -0.230 30.126 30.300 0.092 0.000 0.850 156 R HN 0.339 nan 8.270 nan 0.000 0.433 157 E N 0.253 120.428 120.200 -0.043 0.000 2.085 157 E HA -0.205 4.146 4.350 0.002 0.000 0.194 157 E C 1.992 178.605 176.600 0.021 0.000 0.994 157 E CA 1.347 57.744 56.400 -0.004 0.000 0.801 157 E CB -0.299 29.400 29.700 -0.002 0.000 0.743 157 E HN 0.539 nan 8.360 nan 0.000 0.453 158 A N 2.043 124.872 122.820 0.015 0.000 1.883 158 A HA -0.223 4.098 4.320 0.002 0.000 0.217 158 A C 1.958 179.631 177.584 0.149 0.000 1.186 158 A CA 1.732 53.836 52.037 0.112 0.000 0.624 158 A CB -0.515 18.578 19.000 0.154 0.000 0.822 158 A HN 0.146 nan 8.150 nan 0.000 0.444 159 N N -0.208 118.561 118.700 0.115 0.000 2.188 159 N HA -0.129 4.612 4.740 0.002 0.000 0.184 159 N C 1.847 177.393 175.510 0.061 0.000 1.018 159 N CA 1.504 54.616 53.050 0.104 0.000 0.858 159 N CB -0.442 38.087 38.487 0.070 0.000 0.989 159 N HN 0.673 nan 8.380 nan 0.000 0.426 160 Q N -0.207 119.618 119.800 0.041 0.000 2.230 160 Q HA 0.131 4.472 4.340 0.002 0.000 0.202 160 Q C 1.579 177.600 176.000 0.034 0.000 0.963 160 Q CA 1.041 56.861 55.803 0.028 0.000 0.866 160 Q CB 0.030 28.778 28.738 0.017 0.000 0.931 160 Q HN 0.360 nan 8.270 nan 0.000 0.452 161 A N -0.195 122.655 122.820 0.049 0.000 2.206 161 A HA 0.253 4.574 4.320 0.002 0.000 0.211 161 A C 1.414 179.031 177.584 0.055 0.000 1.158 161 A CA 0.967 53.034 52.037 0.051 0.000 0.761 161 A CB -0.003 19.035 19.000 0.062 0.000 0.801 161 A HN 0.436 nan 8.150 nan 0.000 0.473 162 G N -2.315 106.521 108.800 0.061 0.000 2.164 162 G HA2 0.232 4.193 3.960 0.002 0.000 0.154 162 G HA3 0.232 4.193 3.960 0.002 0.000 0.154 162 G C 0.339 175.278 174.900 0.064 0.000 1.014 162 G CA -0.035 45.096 45.100 0.052 0.000 0.683 162 G HN 1.460 nan 8.290 nan 0.000 0.500 163 A N 0.066 122.950 122.820 0.108 0.000 2.587 163 A HA 0.453 4.774 4.320 0.002 0.000 0.235 163 A C 0.460 178.052 177.584 0.013 0.000 1.044 163 A CA 1.370 53.475 52.037 0.114 0.000 0.754 163 A CB 0.217 19.373 19.000 0.260 0.000 0.968 163 A HN 1.375 nan 8.150 nan 0.000 0.509 164 N N 2.212 120.891 118.700 -0.036 0.000 2.572 164 N HA 0.509 5.250 4.740 0.002 0.000 0.287 164 N C -3.078 172.379 175.510 -0.089 0.000 1.136 164 N CA -1.337 51.679 53.050 -0.057 0.000 0.900 164 N CB 1.341 39.815 38.487 -0.022 0.000 1.484 164 N HN 0.358 nan 8.380 nan 0.000 0.526 165 P HA 0.182 nan 4.420 nan 0.000 0.272 165 P C -0.398 176.790 177.300 -0.186 0.000 1.240 165 P CA -0.333 62.694 63.100 -0.121 0.000 0.791 165 P CB 0.382 32.017 31.700 -0.108 0.000 0.978 166 Q N 0.177 119.913 119.800 -0.106 0.000 2.432 166 Q HA 0.083 4.424 4.340 0.002 0.000 0.264 166 Q C -0.927 175.008 176.000 -0.108 0.000 1.035 166 Q CA 0.043 55.810 55.803 -0.061 0.000 0.908 166 Q CB -0.015 28.723 28.738 0.000 0.000 1.280 166 Q HN 0.338 nan 8.270 nan 0.000 0.455 167 Y N 0.001 120.335 120.300 0.057 0.000 2.307 167 Y HA 0.518 5.069 4.550 0.002 0.000 0.324 167 Y C 0.261 176.171 175.900 0.016 0.000 1.238 167 Y CA -0.061 58.094 58.100 0.091 0.000 1.280 167 Y CB 1.618 40.207 38.460 0.214 0.000 1.248 167 Y HN 0.810 nan 8.280 nan 0.000 0.508 168 A N 1.327 124.257 122.820 0.183 0.000 2.413 168 A HA 0.877 5.198 4.320 0.002 0.000 0.307 168 A C -1.066 176.534 177.584 0.026 0.000 1.087 168 A CA -0.627 51.433 52.037 0.038 0.000 0.750 168 A CB 0.820 19.787 19.000 -0.056 0.000 1.296 168 A HN 0.814 nan 8.150 nan 0.000 0.423 169 A N 0.773 123.556 122.820 -0.063 0.000 2.304 169 A HA 0.661 4.982 4.320 0.002 0.000 0.301 169 A C -0.287 177.187 177.584 -0.183 0.000 1.132 169 A CA -0.385 51.596 52.037 -0.094 0.000 0.819 169 A CB 0.444 19.368 19.000 -0.128 0.000 1.094 169 A HN 0.786 nan 8.150 nan 0.000 0.492 170 Q N 1.293 120.931 119.800 -0.269 0.000 2.327 170 Q HA 0.554 4.895 4.340 0.002 0.000 0.270 170 Q C -1.337 174.448 176.000 -0.358 0.000 1.022 170 Q CA -0.389 55.010 55.803 -0.673 0.000 0.773 170 Q CB 2.050 29.939 28.738 -1.414 0.000 1.251 170 Q HN 0.583 nan 8.270 nan 0.000 0.457 171 I N 2.381 122.951 120.570 -0.001 0.000 2.582 171 I HA 0.436 4.607 4.170 0.002 0.000 0.292 171 I C -0.470 175.792 176.117 0.241 0.000 1.066 171 I CA -0.930 60.463 61.300 0.155 0.000 1.053 171 I CB 2.121 40.153 38.000 0.053 0.000 1.241 171 I HN 0.312 nan 8.210 nan 0.000 0.421 172 V N 5.817 125.758 119.914 0.044 0.000 2.435 172 V HA 0.403 4.524 4.120 0.002 0.000 0.290 172 V C 0.096 176.172 176.094 -0.030 0.000 1.030 172 V CA -0.834 61.327 62.300 -0.233 0.000 0.881 172 V CB 2.097 33.272 31.823 -1.080 0.000 0.983 172 V HN 0.416 nan 8.190 nan 0.000 0.445 173 V N 5.640 125.583 119.914 0.048 0.000 2.385 173 V HA 0.304 4.425 4.120 0.002 0.000 0.269 173 V C -0.696 175.609 176.094 0.351 0.000 1.043 173 V CA -0.226 62.210 62.300 0.226 0.000 0.906 173 V CB 0.553 32.501 31.823 0.208 0.000 0.995 173 V HN 0.820 nan 8.190 nan 0.000 0.467 174 Y N 4.269 124.736 120.300 0.278 0.000 2.517 174 Y HA 0.464 5.016 4.550 0.002 0.000 0.328 174 Y C -0.244 175.768 175.900 0.186 0.000 1.130 174 Y CA -0.885 57.352 58.100 0.227 0.000 1.280 174 Y CB 0.969 39.609 38.460 0.301 0.000 1.101 174 Y HN 0.660 nan 8.280 nan 0.000 0.610 175 D N 2.792 123.201 120.400 0.014 0.000 2.783 175 D HA 0.173 4.815 4.640 0.002 0.000 0.306 175 D C -0.545 175.744 176.300 -0.019 0.000 1.633 175 D CA 0.096 53.973 54.000 -0.206 0.000 0.796 175 D CB 0.205 40.665 40.800 -0.567 0.000 1.230 175 D HN 0.454 nan 8.370 nan 0.000 0.441 176 L N 2.024 123.137 121.223 -0.183 0.000 2.529 176 L HA 0.169 4.510 4.340 0.002 0.000 0.287 176 L C -1.656 175.134 176.870 -0.133 0.000 1.241 176 L CA -0.731 53.843 54.840 -0.443 0.000 0.857 176 L CB 0.220 41.935 42.059 -0.573 0.000 1.113 176 L HN 0.048 nan 8.230 nan 0.000 0.504 177 P HA 0.010 nan 4.420 nan 0.000 0.271 177 P C -0.737 176.625 177.300 0.105 0.000 1.216 177 P CA -0.082 63.083 63.100 0.109 0.000 0.776 177 P CB 0.708 32.463 31.700 0.092 0.000 0.881 178 D N -0.972 119.489 120.400 0.102 0.000 2.699 178 D HA -0.183 4.458 4.640 0.002 0.000 0.239 178 D C 0.464 176.862 176.300 0.163 0.000 1.136 178 D CA 0.960 55.023 54.000 0.106 0.000 0.668 178 D CB -1.229 39.618 40.800 0.079 0.000 1.060 178 D HN 0.506 nan 8.370 nan 0.000 0.429 179 R N 0.627 121.164 120.500 0.062 0.000 2.679 179 R HA 0.207 4.548 4.340 0.002 0.000 0.269 179 R C 0.317 176.656 176.300 0.064 0.000 1.076 179 R CA -0.002 56.096 56.100 -0.003 0.000 1.160 179 R CB 0.459 30.633 30.300 -0.211 0.000 1.054 179 R HN 0.065 nan 8.270 nan 0.000 0.507 180 D N 1.448 121.910 120.400 0.103 0.000 2.697 180 D HA -0.182 4.459 4.640 0.002 0.000 0.238 180 D C 1.133 177.502 176.300 0.115 0.000 1.152 180 D CA 0.974 55.045 54.000 0.118 0.000 0.666 180 D CB -1.085 39.764 40.800 0.082 0.000 1.037 180 D HN 0.665 nan 8.370 nan 0.000 0.423 181 c N -0.784 117.917 118.600 0.169 0.000 2.411 181 c HA 0.135 4.706 4.570 0.002 0.000 0.279 181 c C 2.333 176.468 174.090 0.075 0.000 1.288 181 c CA 0.966 57.360 56.329 0.108 0.000 1.764 181 c CB -1.198 41.352 42.510 0.067 0.000 1.974 181 c HN 0.653 nan 8.230 nan 0.000 0.498 182 A N 0.123 122.992 122.820 0.083 0.000 2.379 182 A HA 0.763 5.084 4.320 0.002 0.000 0.236 182 A C 0.863 178.484 177.584 0.061 0.000 1.272 182 A CA 0.692 52.765 52.037 0.061 0.000 0.886 182 A CB -0.544 18.491 19.000 0.059 0.000 0.962 182 A HN 1.187 nan 8.150 nan 0.000 0.504 183 A N -2.248 120.611 122.820 0.065 0.000 2.583 183 A HA 0.764 5.086 4.320 0.002 0.000 0.289 183 A C 0.577 178.229 177.584 0.114 0.000 1.151 183 A CA 0.174 52.282 52.037 0.118 0.000 0.695 183 A CB 0.237 19.268 19.000 0.052 0.000 1.290 183 A HN 0.908 nan 8.150 nan 0.000 0.419 184 A N -1.033 121.874 122.820 0.146 0.000 2.108 184 A HA 0.511 4.833 4.320 0.002 0.000 0.206 184 A C 2.027 179.675 177.584 0.107 0.000 1.212 184 A CA 1.595 53.696 52.037 0.107 0.000 0.843 184 A CB -0.776 18.278 19.000 0.090 0.000 0.902 184 A HN 1.908 nan 8.150 nan 0.000 0.477 185 A N -0.394 122.518 122.820 0.153 0.000 1.933 185 A HA -0.023 4.298 4.320 0.002 0.000 0.218 185 A C 1.845 179.498 177.584 0.115 0.000 1.175 185 A CA 1.979 54.109 52.037 0.154 0.000 0.628 185 A CB -0.385 18.793 19.000 0.296 0.000 0.814 185 A HN 0.363 nan 8.150 nan 0.000 0.444 186 S N -0.013 115.749 115.700 0.104 0.000 2.651 186 S HA 0.158 4.630 4.470 0.002 0.000 0.246 186 S C 0.182 174.819 174.600 0.062 0.000 1.039 186 S CA -0.660 57.604 58.200 0.106 0.000 1.013 186 S CB -0.512 62.794 63.200 0.176 0.000 0.861 186 S HN 0.598 nan 8.310 nan 0.000 0.485 187 N N 2.642 121.371 118.700 0.047 0.000 2.357 187 N HA 0.104 4.846 4.740 0.002 0.000 0.257 187 N C 0.636 176.133 175.510 -0.022 0.000 1.250 187 N CA 0.635 53.696 53.050 0.019 0.000 0.862 187 N CB 0.425 38.933 38.487 0.034 0.000 1.066 187 N HN 0.348 nan 8.380 nan 0.000 0.468 188 G N 1.926 110.685 108.800 -0.068 0.000 2.563 188 G HA2 0.130 4.091 3.960 0.002 0.000 0.283 188 G HA3 0.130 4.091 3.960 0.002 0.000 0.283 188 G C 0.635 175.462 174.900 -0.121 0.000 1.309 188 G CA -0.128 44.890 45.100 -0.137 0.000 1.022 188 G HN 0.804 nan 8.290 nan 0.000 0.501 189 E N -1.682 118.369 120.200 -0.249 0.000 2.285 189 E HA -0.014 4.337 4.350 0.002 0.000 0.194 189 E C -0.365 176.172 176.600 -0.106 0.000 0.997 189 E CA 0.316 56.558 56.400 -0.263 0.000 0.845 189 E CB 0.146 29.549 29.700 -0.495 0.000 0.782 189 E HN 0.366 nan 8.360 nan 0.000 0.491 190 W N 0.695 121.973 121.300 -0.035 0.000 2.627 190 W HA 0.682 5.343 4.660 0.002 0.000 0.339 190 W C -0.335 176.172 176.519 -0.021 0.000 1.058 190 W CA -1.507 55.824 57.345 -0.024 0.000 1.223 190 W CB 1.463 30.907 29.460 -0.027 0.000 1.389 190 W HN -0.049 nan 8.180 nan 0.000 0.541 191 A N 2.552 125.508 122.820 0.228 0.000 2.374 191 A HA 0.576 4.897 4.320 0.002 0.000 0.317 191 A C 0.647 178.273 177.584 0.070 0.000 1.094 191 A CA -0.612 51.495 52.037 0.117 0.000 0.765 191 A CB 1.156 20.205 19.000 0.082 0.000 1.268 191 A HN 0.627 nan 8.150 nan 0.000 0.438 192 I N 1.363 121.959 120.570 0.044 0.000 2.264 192 I HA -0.279 3.892 4.170 0.002 0.000 0.248 192 I C 2.619 178.735 176.117 -0.001 0.000 1.111 192 I CA 1.849 63.155 61.300 0.011 0.000 1.382 192 I CB -0.163 37.839 38.000 0.002 0.000 1.060 192 I HN 0.749 nan 8.210 nan 0.000 0.418 193 A N 0.086 122.911 122.820 0.007 0.000 2.216 193 A HA -0.142 4.180 4.320 0.002 0.000 0.214 193 A C 1.300 178.886 177.584 0.003 0.000 1.160 193 A CA 1.277 53.316 52.037 0.003 0.000 0.725 193 A CB -0.527 18.477 19.000 0.008 0.000 0.784 193 A HN 0.458 nan 8.150 nan 0.000 0.472 194 N N -0.298 118.406 118.700 0.007 0.000 2.644 194 N HA 0.110 4.851 4.740 0.002 0.000 0.313 194 N C -0.172 175.319 175.510 -0.031 0.000 1.863 194 N CA -0.139 52.913 53.050 0.003 0.000 0.918 194 N CB -0.600 37.907 38.487 0.032 0.000 1.320 194 N HN 0.196 nan 8.380 nan 0.000 0.490 195 N N -0.933 117.734 118.700 -0.054 0.000 2.747 195 N HA -0.150 4.591 4.740 0.002 0.000 0.249 195 N C 1.030 176.436 175.510 -0.173 0.000 1.107 195 N CA 0.995 53.983 53.050 -0.103 0.000 0.707 195 N CB -1.137 37.285 38.487 -0.108 0.000 1.054 195 N HN 0.564 nan 8.380 nan 0.000 0.555 196 G N -0.995 107.735 108.800 -0.118 0.000 2.408 196 G HA2 -0.161 3.800 3.960 0.002 0.000 0.217 196 G HA3 -0.161 3.800 3.960 0.002 0.000 0.217 196 G C 1.526 176.342 174.900 -0.140 0.000 1.150 196 G CA 1.018 46.040 45.100 -0.130 0.000 0.776 196 G HN 0.297 nan 8.290 nan 0.000 0.542 197 V N 1.665 121.522 119.914 -0.095 0.000 2.261 197 V HA -0.216 3.905 4.120 0.002 0.000 0.246 197 V C 2.679 178.706 176.094 -0.111 0.000 1.047 197 V CA 1.989 64.245 62.300 -0.073 0.000 1.015 197 V CB -0.468 31.312 31.823 -0.071 0.000 0.642 197 V HN 0.322 nan 8.190 nan 0.000 0.446 198 N N 0.589 119.196 118.700 -0.156 0.000 2.166 198 N HA -0.129 4.613 4.740 0.002 0.000 0.186 198 N C 1.665 177.028 175.510 -0.245 0.000 1.019 198 N CA 1.294 54.239 53.050 -0.175 0.000 0.856 198 N CB -0.602 37.798 38.487 -0.146 0.000 0.993 198 N HN 0.469 nan 8.380 nan 0.000 0.426 199 N N 0.386 118.838 118.700 -0.414 0.000 2.120 199 N HA -0.160 4.582 4.740 0.002 0.000 0.188 199 N C 1.685 176.804 175.510 -0.653 0.000 1.024 199 N CA 0.699 53.280 53.050 -0.781 0.000 0.852 199 N CB -0.635 36.872 38.487 -1.633 0.000 1.003 199 N HN 0.346 nan 8.380 nan 0.000 0.424 200 Y N 1.807 121.813 120.300 -0.490 0.000 2.200 200 Y HA -0.080 4.471 4.550 0.002 0.000 0.290 200 Y C 2.097 178.038 175.900 0.069 0.000 1.137 200 Y CA 1.556 59.606 58.100 -0.082 0.000 1.163 200 Y CB -0.009 38.455 38.460 0.008 0.000 0.988 200 Y HN -0.046 nan 8.280 nan 0.000 0.518 201 K N -0.371 120.008 120.400 -0.036 0.000 2.097 201 K HA -0.176 4.145 4.320 0.002 0.000 0.206 201 K C 2.275 178.883 176.600 0.013 0.000 1.049 201 K CA 1.052 57.253 56.287 -0.143 0.000 0.933 201 K CB -0.333 31.918 32.500 -0.414 0.000 0.717 201 K HN 0.389 nan 8.250 nan 0.000 0.442 202 A N 0.732 123.538 122.820 -0.024 0.000 1.898 202 A HA -0.205 4.116 4.320 0.002 0.000 0.216 202 A C 2.048 179.684 177.584 0.086 0.000 1.181 202 A CA 1.289 53.340 52.037 0.023 0.000 0.620 202 A CB -0.725 18.266 19.000 -0.015 0.000 0.819 202 A HN 0.470 nan 8.150 nan 0.000 0.442 203 Y N 0.610 120.882 120.300 -0.047 0.000 2.145 203 Y HA -0.207 4.344 4.550 0.002 0.000 0.286 203 Y C 1.987 177.850 175.900 -0.061 0.000 1.145 203 Y CA 1.776 59.881 58.100 0.008 0.000 1.148 203 Y CB -0.153 38.390 38.460 0.138 0.000 0.981 203 Y HN 0.219 nan 8.280 nan 0.000 0.507 204 I N 1.200 121.691 120.570 -0.132 0.000 2.226 204 I HA -0.315 3.856 4.170 0.002 0.000 0.245 204 I C 1.838 177.913 176.117 -0.071 0.000 1.100 204 I CA 1.403 62.606 61.300 -0.162 0.000 1.374 204 I CB -1.520 36.494 38.000 0.023 0.000 1.057 204 I HN 0.393 nan 8.210 nan 0.000 0.413 205 N N 0.861 119.585 118.700 0.041 0.000 2.104 205 N HA -0.221 4.520 4.740 0.002 0.000 0.190 205 N C 1.969 177.472 175.510 -0.012 0.000 1.024 205 N CA 1.160 54.227 53.050 0.029 0.000 0.853 205 N CB -0.439 38.096 38.487 0.079 0.000 1.008 205 N HN 0.249 nan 8.380 nan 0.000 0.424 206 R N 1.218 121.706 120.500 -0.019 0.000 2.066 206 R HA 0.145 4.486 4.340 0.002 0.000 0.232 206 R C 2.140 178.410 176.300 -0.051 0.000 1.131 206 R CA 0.828 56.918 56.100 -0.017 0.000 0.955 206 R CB -0.775 29.533 30.300 0.013 0.000 0.851 206 R HN 0.218 nan 8.270 nan 0.000 0.432 207 I N 0.455 120.944 120.570 -0.135 0.000 2.151 207 I HA -0.349 3.822 4.170 0.002 0.000 0.243 207 I C 2.678 178.753 176.117 -0.069 0.000 1.080 207 I CA 1.837 63.050 61.300 -0.144 0.000 1.339 207 I CB -0.392 37.444 38.000 -0.273 0.000 1.039 207 I HN 0.256 nan 8.210 nan 0.000 0.409 208 R N 1.206 121.665 120.500 -0.068 0.000 2.083 208 R HA -0.223 4.118 4.340 0.002 0.000 0.237 208 R C 2.130 178.429 176.300 -0.002 0.000 1.137 208 R CA 1.952 58.029 56.100 -0.039 0.000 0.951 208 R CB -0.207 30.058 30.300 -0.059 0.000 0.851 208 R HN 0.428 nan 8.270 nan 0.000 0.434 209 E N 0.219 120.417 120.200 -0.003 0.000 2.085 209 E HA -0.214 4.138 4.350 0.002 0.000 0.194 209 E C 2.113 178.734 176.600 0.034 0.000 0.994 209 E CA 1.661 58.066 56.400 0.009 0.000 0.801 209 E CB -0.179 29.525 29.700 0.006 0.000 0.743 209 E HN 0.437 nan 8.360 nan 0.000 0.453 210 I N 1.062 121.667 120.570 0.058 0.000 2.226 210 I HA -0.278 3.893 4.170 0.002 0.000 0.245 210 I C 2.337 178.579 176.117 0.208 0.000 1.100 210 I CA 0.988 62.373 61.300 0.141 0.000 1.374 210 I CB -0.194 37.878 38.000 0.121 0.000 1.057 210 I HN 0.102 nan 8.210 nan 0.000 0.413 211 L N 0.180 121.490 121.223 0.145 0.000 2.083 211 L HA -0.212 4.129 4.340 0.002 0.000 0.209 211 L C 2.519 179.527 176.870 0.229 0.000 1.083 211 L CA 1.407 56.385 54.840 0.230 0.000 0.752 211 L CB -0.521 41.639 42.059 0.169 0.000 0.899 211 L HN 0.235 nan 8.230 nan 0.000 0.433 212 I N -0.470 120.175 120.570 0.125 0.000 2.226 212 I HA -0.277 3.894 4.170 0.002 0.000 0.245 212 I C 2.605 178.685 176.117 -0.062 0.000 1.100 212 I CA 1.267 62.591 61.300 0.041 0.000 1.374 212 I CB -0.188 37.821 38.000 0.015 0.000 1.057 212 I HN 0.195 nan 8.210 nan 0.000 0.413 213 S N 0.372 116.030 115.700 -0.070 0.000 2.382 213 S HA -0.114 4.357 4.470 0.002 0.000 0.228 213 S C 1.073 175.438 174.600 -0.391 0.000 1.027 213 S CA 1.294 59.351 58.200 -0.237 0.000 0.991 213 S CB -0.300 62.732 63.200 -0.281 0.000 0.823 213 S HN 0.284 nan 8.310 nan 0.000 0.469 214 F N 2.001 121.886 119.950 -0.108 0.000 2.986 214 F HA 0.248 4.776 4.527 0.002 0.000 0.297 214 F C 1.546 177.173 175.800 -0.288 0.000 1.210 214 F CA -0.656 57.259 58.000 -0.142 0.000 1.346 214 F CB -0.261 38.687 39.000 -0.088 0.000 1.007 214 F HN 0.100 nan 8.300 nan 0.000 0.512 215 S N -1.780 113.701 115.700 -0.365 0.000 2.603 215 S HA -0.145 4.326 4.470 0.002 0.000 0.229 215 S C 1.539 175.839 174.600 -0.501 0.000 0.972 215 S CA 0.729 58.384 58.200 -0.909 0.000 0.935 215 S CB -0.373 62.442 63.200 -0.642 0.000 0.769 215 S HN 0.541 nan 8.310 nan 0.000 0.536 216 D N 1.252 121.518 120.400 -0.223 0.000 2.347 216 D HA -0.005 4.636 4.640 0.002 0.000 0.215 216 D C 0.261 176.536 176.300 -0.043 0.000 0.976 216 D CA 0.139 54.077 54.000 -0.104 0.000 0.884 216 D CB -0.241 40.522 40.800 -0.062 0.000 0.915 216 D HN 0.330 nan 8.370 nan 0.000 0.526 217 V N 1.550 121.454 119.914 -0.016 0.000 2.350 217 V HA 0.170 4.291 4.120 0.002 0.000 0.276 217 V C 0.551 176.705 176.094 0.100 0.000 1.028 217 V CA -0.980 61.336 62.300 0.028 0.000 0.860 217 V CB 1.274 33.101 31.823 0.008 0.000 0.990 217 V HN 0.032 nan 8.190 nan 0.000 0.453 218 R N 3.222 123.759 120.500 0.061 0.000 2.484 218 R HA 0.232 4.573 4.340 0.002 0.000 0.293 218 R C -0.451 175.854 176.300 0.008 0.000 1.023 218 R CA 0.352 56.486 56.100 0.056 0.000 1.037 218 R CB 0.331 30.627 30.300 -0.008 0.000 0.951 218 R HN 0.765 nan 8.270 nan 0.000 0.418 219 T N 6.180 120.730 114.554 -0.007 0.000 2.812 219 T HA 0.421 4.772 4.350 0.002 0.000 0.282 219 T C -0.242 174.397 174.700 -0.102 0.000 0.990 219 T CA -0.513 61.549 62.100 -0.064 0.000 0.960 219 T CB 1.033 69.880 68.868 -0.035 0.000 0.948 219 T HN 0.459 nan 8.240 nan 0.000 0.438 220 I N 3.898 124.407 120.570 -0.103 0.000 2.354 220 I HA 0.467 4.638 4.170 0.002 0.000 0.292 220 I C -0.570 175.634 176.117 0.146 0.000 0.989 220 I CA -0.738 60.555 61.300 -0.012 0.000 1.188 220 I CB 1.235 39.160 38.000 -0.124 0.000 1.342 220 I HN 0.319 nan 8.210 nan 0.000 0.457 221 L N 6.532 127.883 121.223 0.214 0.000 2.346 221 L HA 0.627 4.968 4.340 0.002 0.000 0.274 221 L C -0.661 176.388 176.870 0.299 0.000 1.007 221 L CA -1.069 53.912 54.840 0.236 0.000 0.818 221 L CB 2.179 44.295 42.059 0.095 0.000 1.284 221 L HN 0.233 nan 8.230 nan 0.000 0.424 222 V N 4.142 124.172 119.914 0.194 0.000 2.398 222 V HA 0.368 4.490 4.120 0.002 0.000 0.286 222 V C 0.097 176.192 176.094 0.000 0.000 1.026 222 V CA -0.485 61.827 62.300 0.020 0.000 0.868 222 V CB 1.930 33.565 31.823 -0.312 0.000 0.982 222 V HN 0.408 nan 8.190 nan 0.000 0.443 223 I N 4.727 125.334 120.570 0.060 0.000 2.304 223 I HA 0.331 4.503 4.170 0.002 0.000 0.291 223 I C 0.599 176.773 176.117 0.094 0.000 1.018 223 I CA -0.389 60.967 61.300 0.093 0.000 1.260 223 I CB 0.763 38.835 38.000 0.120 0.000 1.390 223 I HN 0.696 nan 8.210 nan 0.000 0.475 224 E N 4.814 125.089 120.200 0.127 0.000 2.272 224 E HA -0.190 4.161 4.350 0.002 0.000 0.160 224 E C -2.251 174.440 176.600 0.152 0.000 1.627 224 E CA 0.052 56.559 56.400 0.179 0.000 0.641 224 E CB -1.160 28.595 29.700 0.092 0.000 1.060 224 E HN 0.411 nan 8.360 nan 0.000 0.324 225 P HA -0.093 nan 4.420 nan 0.000 0.263 225 P C 0.529 177.948 177.300 0.199 0.000 1.175 225 P CA 0.560 63.717 63.100 0.094 0.000 0.761 225 P CB 0.497 32.189 31.700 -0.013 0.000 0.794 226 D N -0.081 120.422 120.400 0.170 0.000 2.328 226 D HA -0.200 4.441 4.640 0.002 0.000 0.167 226 D C 1.465 177.861 176.300 0.159 0.000 1.205 226 D CA 2.031 56.159 54.000 0.214 0.000 1.128 226 D CB -1.692 39.302 40.800 0.323 0.000 1.157 226 D HN 0.521 nan 8.370 nan 0.000 0.468 227 S N 0.765 116.525 115.700 0.100 0.000 2.351 227 S HA -0.126 4.346 4.470 0.002 0.000 0.220 227 S C 2.231 176.908 174.600 0.128 0.000 1.035 227 S CA 1.513 59.730 58.200 0.029 0.000 1.031 227 S CB -0.777 62.236 63.200 -0.312 0.000 0.928 227 S HN 0.473 nan 8.310 nan 0.000 0.433 228 L N 1.449 122.694 121.223 0.037 0.000 2.156 228 L HA 0.064 4.405 4.340 0.002 0.000 0.208 228 L C 3.169 179.983 176.870 -0.093 0.000 1.095 228 L CA 0.902 55.698 54.840 -0.073 0.000 0.770 228 L CB -0.858 41.004 42.059 -0.328 0.000 0.914 228 L HN 0.490 nan 8.230 nan 0.000 0.439 229 A N 0.581 123.320 122.820 -0.136 0.000 1.933 229 A HA -0.227 4.094 4.320 0.002 0.000 0.218 229 A C 1.975 179.382 177.584 -0.294 0.000 1.175 229 A CA 2.031 53.744 52.037 -0.540 0.000 0.628 229 A CB -0.752 17.396 19.000 -1.421 0.000 0.814 229 A HN 0.502 nan 8.150 nan 0.000 0.444 230 N N -0.742 117.994 118.700 0.060 0.000 2.309 230 N HA -0.095 4.647 4.740 0.002 0.000 0.182 230 N C 1.608 177.200 175.510 0.138 0.000 1.018 230 N CA 1.311 54.528 53.050 0.278 0.000 0.876 230 N CB -0.139 38.539 38.487 0.319 0.000 0.972 230 N HN 0.305 nan 8.380 nan 0.000 0.434 231 M N 0.111 119.754 119.600 0.072 0.000 2.319 231 M HA -0.027 4.454 4.480 0.002 0.000 0.265 231 M C 1.816 178.118 176.300 0.003 0.000 1.068 231 M CA 0.790 56.101 55.300 0.018 0.000 1.118 231 M CB -0.579 32.019 32.600 -0.004 0.000 1.395 231 M HN 0.033 nan 8.290 nan 0.000 0.435 232 V N 0.120 120.031 119.914 -0.006 0.000 2.255 232 V HA -0.178 3.943 4.120 0.002 0.000 0.243 232 V C 2.483 178.612 176.094 0.057 0.000 1.038 232 V CA 2.301 64.608 62.300 0.012 0.000 1.008 232 V CB -1.110 30.710 31.823 -0.005 0.000 0.645 232 V HN 0.574 nan 8.190 nan 0.000 0.449 233 T N -3.350 111.276 114.554 0.120 0.000 3.014 233 T HA 0.094 4.445 4.350 0.002 0.000 0.250 233 T C 0.935 175.720 174.700 0.141 0.000 1.060 233 T CA 0.637 62.836 62.100 0.165 0.000 1.040 233 T CB -0.362 68.695 68.868 0.315 0.000 0.971 233 T HN 0.467 nan 8.240 nan 0.000 0.497 234 N N 0.411 119.198 118.700 0.145 0.000 2.401 234 N HA 0.334 5.075 4.740 0.002 0.000 0.264 234 N C 1.041 176.579 175.510 0.047 0.000 1.238 234 N CA -0.363 52.747 53.050 0.100 0.000 0.889 234 N CB 0.338 38.907 38.487 0.137 0.000 1.196 234 N HN 0.065 nan 8.380 nan 0.000 0.511 235 M N 0.372 119.990 119.600 0.029 0.000 2.279 235 M HA -0.044 4.437 4.480 0.002 0.000 0.264 235 M C 1.056 177.350 176.300 -0.008 0.000 1.062 235 M CA 1.274 56.572 55.300 -0.002 0.000 1.099 235 M CB -0.491 32.106 32.600 -0.005 0.000 1.394 235 M HN 0.259 nan 8.290 nan 0.000 0.426 236 N N 0.038 118.739 118.700 0.002 0.000 2.494 236 N HA -0.001 4.740 4.740 0.002 0.000 0.182 236 N C 0.093 175.601 175.510 -0.003 0.000 1.076 236 N CA 0.193 53.242 53.050 -0.003 0.000 0.908 236 N CB 0.074 38.561 38.487 0.001 0.000 0.967 236 N HN 0.135 nan 8.380 nan 0.000 0.449 237 V N 3.591 123.507 119.914 0.002 0.000 2.479 237 V HA 0.027 4.148 4.120 0.002 0.000 0.281 237 V C -1.129 174.958 176.094 -0.012 0.000 1.031 237 V CA -0.956 61.346 62.300 0.003 0.000 1.038 237 V CB 1.154 32.988 31.823 0.018 0.000 0.981 237 V HN 0.044 nan 8.190 nan 0.000 0.478 238 P HA -0.221 nan 4.420 nan 0.000 0.216 238 P C 1.611 178.893 177.300 -0.030 0.000 1.157 238 P CA 1.392 64.481 63.100 -0.018 0.000 0.880 238 P CB 0.299 31.994 31.700 -0.009 0.000 0.791 239 K N -0.809 119.577 120.400 -0.023 0.000 2.148 239 K HA -0.107 4.214 4.320 0.002 0.000 0.204 239 K C 1.901 178.448 176.600 -0.088 0.000 1.050 239 K CA 1.403 57.668 56.287 -0.036 0.000 0.942 239 K CB -0.436 32.061 32.500 -0.005 0.000 0.724 239 K HN 0.095 nan 8.250 nan 0.000 0.446 240 c N 0.429 118.978 118.600 -0.085 0.000 2.489 240 c HA -0.062 4.509 4.570 0.002 0.000 0.279 240 c C 2.990 176.973 174.090 -0.180 0.000 1.266 240 c CA 1.084 57.320 56.329 -0.155 0.000 1.707 240 c CB -0.844 41.626 42.510 -0.067 0.000 2.059 240 c HN 0.689 nan 8.230 nan 0.000 0.481 241 S N 1.583 117.221 115.700 -0.103 0.000 2.383 241 S HA -0.088 4.383 4.470 0.002 0.000 0.229 241 S C 1.961 176.496 174.600 -0.108 0.000 1.030 241 S CA 1.775 59.919 58.200 -0.092 0.000 1.002 241 S CB -1.029 62.139 63.200 -0.054 0.000 0.829 241 S HN 0.626 nan 8.310 nan 0.000 0.467 242 G N 0.642 109.379 108.800 -0.105 0.000 2.471 242 G HA2 0.272 4.233 3.960 0.002 0.000 0.219 242 G HA3 0.272 4.233 3.960 0.002 0.000 0.219 242 G C 1.291 176.111 174.900 -0.133 0.000 1.125 242 G CA 0.556 45.599 45.100 -0.094 0.000 0.775 242 G HN 0.829 nan 8.290 nan 0.000 0.548 243 A N -0.038 122.641 122.820 -0.235 0.000 2.343 243 A HA 0.714 5.035 4.320 0.002 0.000 0.223 243 A C 2.437 179.762 177.584 -0.431 0.000 1.214 243 A CA 1.208 53.037 52.037 -0.346 0.000 0.900 243 A CB -0.108 18.572 19.000 -0.533 0.000 0.942 243 A HN 0.485 nan 8.150 nan 0.000 0.507 244 A N 1.169 123.784 122.820 -0.341 0.000 1.869 244 A HA -0.243 4.078 4.320 0.002 0.000 0.218 244 A C 2.544 180.070 177.584 -0.096 0.000 1.203 244 A CA 2.773 54.675 52.037 -0.224 0.000 0.638 244 A CB -1.194 17.724 19.000 -0.136 0.000 0.831 244 A HN 1.161 nan 8.150 nan 0.000 0.450 245 S N -1.532 114.125 115.700 -0.072 0.000 2.419 245 S HA -0.131 4.341 4.470 0.002 0.000 0.233 245 S C 1.796 176.394 174.600 -0.004 0.000 1.016 245 S CA 1.959 60.141 58.200 -0.029 0.000 0.974 245 S CB -1.058 62.124 63.200 -0.030 0.000 0.786 245 S HN 0.527 nan 8.310 nan 0.000 0.492 246 T N 1.102 115.651 114.554 -0.007 0.000 2.812 246 T HA 0.032 4.383 4.350 0.002 0.000 0.264 246 T C 1.430 176.207 174.700 0.128 0.000 1.042 246 T CA 1.267 63.388 62.100 0.036 0.000 1.140 246 T CB -0.476 68.407 68.868 0.025 0.000 0.870 246 T HN 0.418 nan 8.240 nan 0.000 0.445 247 Y N 1.748 122.006 120.300 -0.070 0.000 2.128 247 Y HA -0.058 4.493 4.550 0.002 0.000 0.284 247 Y C 2.643 178.516 175.900 -0.045 0.000 1.154 247 Y CA 0.601 58.657 58.100 -0.073 0.000 1.149 247 Y CB -0.796 37.627 38.460 -0.061 0.000 0.976 247 Y HN 0.120 nan 8.280 nan 0.000 0.505 248 R N 0.601 121.178 120.500 0.128 0.000 2.073 248 R HA -0.201 4.140 4.340 0.002 0.000 0.234 248 R C 2.238 178.573 176.300 0.059 0.000 1.134 248 R CA 1.899 58.034 56.100 0.059 0.000 0.952 248 R CB -0.342 29.972 30.300 0.023 0.000 0.850 248 R HN 0.446 nan 8.270 nan 0.000 0.433 249 E N 0.399 120.635 120.200 0.060 0.000 2.072 249 E HA -0.168 4.183 4.350 0.002 0.000 0.191 249 E C 2.059 178.731 176.600 0.119 0.000 0.985 249 E CA 1.064 57.505 56.400 0.069 0.000 0.801 249 E CB 0.001 29.725 29.700 0.040 0.000 0.750 249 E HN 0.432 nan 8.360 nan 0.000 0.452 250 L N 0.361 121.649 121.223 0.108 0.000 2.217 250 L HA -0.090 4.252 4.340 0.002 0.000 0.211 250 L C 2.521 179.540 176.870 0.249 0.000 1.107 250 L CA 0.985 55.936 54.840 0.186 0.000 0.783 250 L CB -0.314 41.761 42.059 0.027 0.000 0.919 250 L HN 0.175 nan 8.230 nan 0.000 0.442 251 T N 0.415 115.051 114.554 0.137 0.000 2.701 251 T HA -0.138 4.213 4.350 0.002 0.000 0.263 251 T C 1.926 176.703 174.700 0.129 0.000 1.040 251 T CA 1.356 63.529 62.100 0.122 0.000 1.147 251 T CB -0.158 68.745 68.868 0.058 0.000 0.865 251 T HN 0.169 nan 8.240 nan 0.000 0.426 252 I N -0.069 120.565 120.570 0.106 0.000 2.286 252 I HA -0.185 3.986 4.170 0.002 0.000 0.248 252 I C 2.232 178.414 176.117 0.109 0.000 1.115 252 I CA 1.388 62.734 61.300 0.076 0.000 1.392 252 I CB -0.383 37.648 38.000 0.051 0.000 1.065 252 I HN 0.228 nan 8.210 nan 0.000 0.418 253 Y N 1.571 121.905 120.300 0.057 0.000 2.128 253 Y HA -0.310 4.241 4.550 0.002 0.000 0.284 253 Y C 2.520 178.458 175.900 0.063 0.000 1.154 253 Y CA 1.635 59.772 58.100 0.062 0.000 1.149 253 Y CB -0.286 38.232 38.460 0.096 0.000 0.976 253 Y HN 0.124 nan 8.280 nan 0.000 0.505 254 A N 0.039 122.984 122.820 0.208 0.000 1.898 254 A HA -0.120 4.201 4.320 0.002 0.000 0.216 254 A C 2.247 179.830 177.584 -0.002 0.000 1.181 254 A CA 1.647 53.746 52.037 0.103 0.000 0.620 254 A CB -1.067 18.068 19.000 0.226 0.000 0.819 254 A HN 0.544 nan 8.150 nan 0.000 0.442 255 L N -0.900 120.333 121.223 0.016 0.000 2.083 255 L HA -0.188 4.153 4.340 0.002 0.000 0.209 255 L C 2.488 179.315 176.870 -0.072 0.000 1.083 255 L CA 1.644 56.474 54.840 -0.016 0.000 0.752 255 L CB -0.385 41.673 42.059 -0.001 0.000 0.899 255 L HN 0.367 nan 8.230 nan 0.000 0.433 256 K N -0.856 119.480 120.400 -0.107 0.000 2.137 256 K HA -0.070 4.251 4.320 0.002 0.000 0.202 256 K C 2.187 178.676 176.600 -0.184 0.000 1.052 256 K CA 0.546 56.748 56.287 -0.142 0.000 0.961 256 K CB 0.040 32.454 32.500 -0.143 0.000 0.741 256 K HN 0.203 nan 8.250 nan 0.000 0.452 257 Q N 0.565 120.202 119.800 -0.271 0.000 2.172 257 Q HA -0.009 4.332 4.340 0.002 0.000 0.200 257 Q C 1.670 177.571 176.000 -0.164 0.000 0.964 257 Q CA 1.025 56.662 55.803 -0.276 0.000 0.855 257 Q CB 0.214 28.691 28.738 -0.435 0.000 0.918 257 Q HN 0.350 nan 8.270 nan 0.000 0.444 258 L N 0.945 122.089 121.223 -0.132 0.000 2.653 258 L HA 0.125 4.466 4.340 0.002 0.000 0.231 258 L C 0.316 177.121 176.870 -0.108 0.000 1.153 258 L CA -0.287 54.489 54.840 -0.105 0.000 0.933 258 L CB 0.093 42.103 42.059 -0.083 0.000 1.175 258 L HN -0.079 nan 8.230 nan 0.000 0.473 259 D N 1.900 122.239 120.400 -0.103 0.000 2.545 259 D HA 0.255 4.897 4.640 0.002 0.000 0.227 259 D C -0.294 175.954 176.300 -0.086 0.000 1.150 259 D CA 0.321 54.265 54.000 -0.094 0.000 1.046 259 D CB -0.089 40.657 40.800 -0.089 0.000 1.098 259 D HN 0.127 nan 8.370 nan 0.000 0.502 260 L N 3.169 124.327 121.223 -0.108 0.000 2.319 260 L HA 0.440 4.781 4.340 0.002 0.000 0.267 260 L C -1.291 175.537 176.870 -0.070 0.000 1.011 260 L CA -2.264 52.532 54.840 -0.074 0.000 0.818 260 L CB 1.798 43.801 42.059 -0.093 0.000 1.316 260 L HN 0.020 nan 8.230 nan 0.000 0.432 261 P HA -0.165 nan 4.420 nan 0.000 0.218 261 P C 0.752 178.085 177.300 0.054 0.000 1.148 261 P CA 1.346 64.472 63.100 0.044 0.000 0.822 261 P CB -0.015 31.730 31.700 0.076 0.000 0.784 262 H N -2.706 116.345 119.070 -0.032 0.000 2.520 262 H HA 0.287 4.844 4.556 0.002 0.000 0.284 262 H C -0.198 175.106 175.328 -0.041 0.000 1.037 262 H CA -0.117 55.911 56.048 -0.034 0.000 1.168 262 H CB -0.477 29.269 29.762 -0.025 0.000 1.497 262 H HN -0.088 nan 8.280 nan 0.000 0.547 263 V N 1.422 121.079 119.914 -0.428 0.000 2.581 263 V HA 0.655 4.776 4.120 0.002 0.000 0.303 263 V C 0.013 175.992 176.094 -0.191 0.000 1.041 263 V CA -0.599 61.488 62.300 -0.355 0.000 0.907 263 V CB 1.493 33.073 31.823 -0.405 0.000 0.994 263 V HN 0.620 nan 8.190 nan 0.000 0.442 264 A N 5.976 128.709 122.820 -0.145 0.000 2.330 264 A HA 0.882 5.203 4.320 0.002 0.000 0.313 264 A C -0.675 176.826 177.584 -0.138 0.000 1.124 264 A CA -0.558 51.387 52.037 -0.153 0.000 0.774 264 A CB 1.089 20.011 19.000 -0.129 0.000 1.198 264 A HN 0.799 nan 8.150 nan 0.000 0.465 265 M N 1.773 121.244 119.600 -0.215 0.000 2.436 265 M HA 0.513 4.994 4.480 0.002 0.000 0.331 265 M C -1.719 174.418 176.300 -0.272 0.000 1.135 265 M CA -0.240 54.990 55.300 -0.117 0.000 0.987 265 M CB 1.841 34.409 32.600 -0.053 0.000 1.687 265 M HN 0.703 nan 8.290 nan 0.000 0.445 266 Y N 2.297 122.627 120.300 0.050 0.000 2.338 266 Y HA 0.477 5.029 4.550 0.002 0.000 0.333 266 Y C -0.297 175.621 175.900 0.031 0.000 0.968 266 Y CA -0.653 57.460 58.100 0.022 0.000 1.123 266 Y CB 1.567 40.038 38.460 0.019 0.000 1.165 266 Y HN 0.580 nan 8.280 nan 0.000 0.452 267 M N 2.370 122.079 119.600 0.182 0.000 2.235 267 M HA 0.131 4.612 4.480 0.002 0.000 0.351 267 M C -0.192 176.210 176.300 0.168 0.000 1.178 267 M CA -0.110 55.313 55.300 0.205 0.000 1.143 267 M CB 0.566 33.365 32.600 0.333 0.000 1.530 267 M HN 0.682 nan 8.290 nan 0.000 0.461 268 D N 1.597 122.093 120.400 0.160 0.000 2.414 268 D HA 0.302 4.944 4.640 0.002 0.000 0.242 268 D C -0.443 175.947 176.300 0.151 0.000 1.129 268 D CA 0.303 54.373 54.000 0.116 0.000 0.885 268 D CB 0.781 41.636 40.800 0.091 0.000 1.198 268 D HN 0.636 nan 8.370 nan 0.000 0.437 269 A N 3.106 125.958 122.820 0.052 0.000 2.843 269 A HA 0.625 4.946 4.320 0.002 0.000 0.248 269 A C 0.887 178.479 177.584 0.014 0.000 0.904 269 A CA 0.218 52.221 52.037 -0.056 0.000 1.091 269 A CB -0.271 18.595 19.000 -0.225 0.000 1.208 269 A HN 0.965 nan 8.150 nan 0.000 0.476 270 G N 0.841 109.623 108.800 -0.031 0.000 2.596 270 G HA2 -0.037 3.924 3.960 0.002 0.000 0.295 270 G HA3 -0.037 3.924 3.960 0.002 0.000 0.295 270 G C -0.013 175.003 174.900 0.193 0.000 1.240 270 G CA 1.266 46.345 45.100 -0.035 0.000 0.985 270 G HN 2.415 nan 8.290 nan 0.000 0.555 271 H N -4.252 114.814 119.070 -0.008 0.000 2.918 271 H HA 0.772 5.330 4.556 0.002 0.000 0.303 271 H C 1.093 176.044 175.328 -0.628 0.000 1.380 271 H CA 0.396 56.390 56.048 -0.090 0.000 1.134 271 H CB 0.769 30.557 29.762 0.044 0.000 1.842 271 H HN 1.302 nan 8.280 nan 0.000 0.533 272 A N 0.084 122.678 122.820 -0.376 0.000 1.972 272 A HA 0.056 4.378 4.320 0.002 0.000 0.219 272 A C 2.053 179.204 177.584 -0.722 0.000 1.169 272 A CA 1.592 53.264 52.037 -0.609 0.000 0.635 272 A CB -1.343 17.643 19.000 -0.024 0.000 0.810 272 A HN 0.906 nan 8.150 nan 0.000 0.446 273 G N -3.263 105.027 108.800 -0.849 0.000 3.088 273 G HA2 0.144 4.106 3.960 0.002 0.000 0.212 273 G HA3 0.144 4.106 3.960 0.002 0.000 0.212 273 G C 0.856 175.378 174.900 -0.630 0.000 1.173 273 G CA 0.529 44.646 45.100 -1.637 0.000 0.779 273 G HN 0.528 nan 8.290 nan 0.000 0.540 274 W N -0.010 120.742 121.300 -0.913 0.000 3.905 274 W HA 0.345 5.006 4.660 0.002 0.000 0.209 274 W C 1.528 177.858 176.519 -0.315 0.000 1.208 274 W CA 0.323 57.313 57.345 -0.593 0.000 2.556 274 W CB -0.419 28.547 29.460 -0.823 0.000 1.262 274 W HN 0.000 nan 8.180 nan 0.000 0.652 275 L N 1.150 122.195 121.223 -0.297 0.000 2.558 275 L HA 0.228 4.569 4.340 0.002 0.000 0.225 275 L C 2.190 178.837 176.870 -0.371 0.000 1.128 275 L CA 0.860 55.509 54.840 -0.317 0.000 0.868 275 L CB -0.985 40.832 42.059 -0.403 0.000 1.006 275 L HN 0.181 nan 8.230 nan 0.000 0.454 276 G N -0.612 107.813 108.800 -0.625 0.000 2.511 276 G HA2 -0.154 3.807 3.960 0.002 0.000 0.217 276 G HA3 -0.154 3.807 3.960 0.002 0.000 0.217 276 G C 0.174 174.944 174.900 -0.216 0.000 1.133 276 G CA -0.449 44.320 45.100 -0.551 0.000 0.792 276 G HN 0.172 nan 8.290 nan 0.000 0.539 277 W N 0.674 121.878 121.300 -0.161 0.000 2.257 277 W HA 0.288 4.949 4.660 0.002 0.000 0.337 277 W C -1.177 175.337 176.519 -0.008 0.000 1.321 277 W CA -1.775 55.545 57.345 -0.042 0.000 1.267 277 W CB 0.592 30.030 29.460 -0.037 0.000 1.187 277 W HN 0.007 nan 8.180 nan 0.000 0.565 278 P HA -0.286 nan 4.420 nan 0.000 0.216 278 P C 1.273 178.674 177.300 0.167 0.000 1.150 278 P CA 2.809 66.018 63.100 0.182 0.000 0.843 278 P CB 0.007 31.811 31.700 0.172 0.000 0.787 279 A N -1.171 121.759 122.820 0.184 0.000 2.066 279 A HA -0.106 4.215 4.320 0.002 0.000 0.218 279 A C 1.924 179.575 177.584 0.111 0.000 1.157 279 A CA 1.335 53.445 52.037 0.122 0.000 0.670 279 A CB -0.847 18.204 19.000 0.085 0.000 0.804 279 A HN 0.133 nan 8.150 nan 0.000 0.453 280 N N -0.760 118.020 118.700 0.135 0.000 2.388 280 N HA 0.106 4.847 4.740 0.002 0.000 0.176 280 N C 1.460 177.016 175.510 0.077 0.000 1.062 280 N CA 0.380 53.490 53.050 0.100 0.000 0.895 280 N CB -0.099 38.455 38.487 0.112 0.000 1.018 280 N HN 0.542 nan 8.380 nan 0.000 0.456 281 I N 0.901 121.518 120.570 0.079 0.000 2.315 281 I HA -0.264 3.907 4.170 0.002 0.000 0.248 281 I C 2.070 178.287 176.117 0.167 0.000 1.117 281 I CA 1.250 62.587 61.300 0.061 0.000 1.404 281 I CB 0.239 38.282 38.000 0.071 0.000 1.071 281 I HN 0.074 nan 8.210 nan 0.000 0.419 282 Q N 0.736 120.629 119.800 0.155 0.000 2.046 282 Q HA -0.125 4.216 4.340 0.002 0.000 0.200 282 Q C -0.764 175.338 176.000 0.169 0.000 0.975 282 Q CA 2.074 57.976 55.803 0.166 0.000 0.836 282 Q CB -0.723 28.091 28.738 0.125 0.000 0.896 282 Q HN 0.432 nan 8.270 nan 0.000 0.428 283 P HA -0.156 nan 4.420 nan 0.000 0.217 283 P C 0.601 178.006 177.300 0.176 0.000 1.150 283 P CA 1.794 64.970 63.100 0.127 0.000 0.832 283 P CB -0.043 31.711 31.700 0.091 0.000 0.787 284 A N 0.607 123.560 122.820 0.221 0.000 1.902 284 A HA -0.059 4.262 4.320 0.002 0.000 0.217 284 A C 2.487 180.431 177.584 0.601 0.000 1.181 284 A CA 2.207 54.472 52.037 0.380 0.000 0.623 284 A CB -1.550 17.601 19.000 0.252 0.000 0.818 284 A HN 0.218 nan 8.150 nan 0.000 0.443 285 A N -0.188 122.970 122.820 0.563 0.000 1.902 285 A HA -0.197 4.124 4.320 0.002 0.000 0.217 285 A C 2.026 179.789 177.584 0.297 0.000 1.181 285 A CA 1.927 54.227 52.037 0.438 0.000 0.623 285 A CB -0.588 18.600 19.000 0.313 0.000 0.818 285 A HN 0.707 nan 8.150 nan 0.000 0.443 286 E N -0.314 120.023 120.200 0.228 0.000 2.058 286 E HA -0.187 4.164 4.350 0.002 0.000 0.194 286 E C 1.965 178.650 176.600 0.143 0.000 0.997 286 E CA 1.217 57.711 56.400 0.157 0.000 0.801 286 E CB -0.225 29.544 29.700 0.115 0.000 0.746 286 E HN 0.529 nan 8.360 nan 0.000 0.450 287 L N -0.055 121.250 121.223 0.137 0.000 1.994 287 L HA -0.162 4.179 4.340 0.002 0.000 0.208 287 L C 2.227 179.091 176.870 -0.009 0.000 1.071 287 L CA 1.643 56.494 54.840 0.019 0.000 0.745 287 L CB -0.441 41.576 42.059 -0.070 0.000 0.892 287 L HN 0.263 nan 8.230 nan 0.000 0.431 288 F N 0.196 120.241 119.950 0.159 0.000 2.146 288 F HA -0.159 4.369 4.527 0.002 0.000 0.298 288 F C 2.674 178.587 175.800 0.189 0.000 1.096 288 F CA 1.312 59.427 58.000 0.191 0.000 1.275 288 F CB -0.707 38.444 39.000 0.252 0.000 1.008 288 F HN 0.158 nan 8.300 nan 0.000 0.480 289 A N -0.212 122.828 122.820 0.367 0.000 1.902 289 A HA -0.246 4.075 4.320 0.002 0.000 0.217 289 A C 2.108 179.777 177.584 0.142 0.000 1.181 289 A CA 1.972 54.172 52.037 0.272 0.000 0.623 289 A CB -0.640 18.495 19.000 0.224 0.000 0.818 289 A HN 0.265 nan 8.150 nan 0.000 0.443 290 K N 0.058 120.517 120.400 0.099 0.000 2.057 290 K HA -0.043 4.278 4.320 0.002 0.000 0.207 290 K C 1.660 178.264 176.600 0.007 0.000 1.049 290 K CA 1.368 57.679 56.287 0.041 0.000 0.931 290 K CB -0.356 32.160 32.500 0.027 0.000 0.714 290 K HN 0.364 nan 8.250 nan 0.000 0.440 291 I N 0.458 121.030 120.570 0.002 0.000 2.179 291 I HA -0.276 3.895 4.170 0.002 0.000 0.242 291 I C 2.143 178.244 176.117 -0.027 0.000 1.088 291 I CA 1.417 62.705 61.300 -0.021 0.000 1.357 291 I CB -0.898 37.077 38.000 -0.041 0.000 1.051 291 I HN 0.230 nan 8.210 nan 0.000 0.409 292 Y N 1.870 122.030 120.300 -0.233 0.000 2.128 292 Y HA -0.283 4.269 4.550 0.002 0.000 0.284 292 Y C 2.730 178.480 175.900 -0.250 0.000 1.154 292 Y CA 2.275 60.140 58.100 -0.393 0.000 1.149 292 Y CB -0.403 37.524 38.460 -0.888 0.000 0.976 292 Y HN 0.259 nan 8.280 nan 0.000 0.505 293 E N -0.339 119.764 120.200 -0.161 0.000 2.077 293 E HA -0.233 4.119 4.350 0.002 0.000 0.193 293 E C 1.470 177.971 176.600 -0.165 0.000 0.989 293 E CA 1.617 57.904 56.400 -0.189 0.000 0.800 293 E CB -0.174 29.486 29.700 -0.067 0.000 0.746 293 E HN 0.485 nan 8.360 nan 0.000 0.452 294 D N -0.095 120.242 120.400 -0.106 0.000 2.264 294 D HA -0.076 4.565 4.640 0.002 0.000 0.208 294 D C 1.283 177.528 176.300 -0.092 0.000 0.966 294 D CA 1.019 54.972 54.000 -0.079 0.000 0.864 294 D CB -0.006 40.768 40.800 -0.044 0.000 0.933 294 D HN 0.266 nan 8.370 nan 0.000 0.499 295 A N -0.450 122.291 122.820 -0.131 0.000 2.251 295 A HA 0.453 4.774 4.320 0.002 0.000 0.209 295 A C 1.730 179.206 177.584 -0.181 0.000 1.187 295 A CA 0.808 52.767 52.037 -0.130 0.000 0.823 295 A CB -0.148 18.782 19.000 -0.117 0.000 0.846 295 A HN 0.201 nan 8.150 nan 0.000 0.486 296 G N -0.169 108.497 108.800 -0.222 0.000 2.143 296 G HA2 -0.286 3.675 3.960 0.002 0.000 0.249 296 G HA3 -0.286 3.675 3.960 0.002 0.000 0.249 296 G C 0.285 174.983 174.900 -0.337 0.000 0.981 296 G CA 0.200 45.164 45.100 -0.226 0.000 0.665 296 G HN 0.726 nan 8.290 nan 0.000 0.528 297 K N -1.461 118.587 120.400 -0.587 0.000 3.419 297 K HA -0.158 4.163 4.320 0.002 0.000 0.272 297 K C -2.152 174.173 176.600 -0.459 0.000 0.973 297 K CA 0.668 56.374 56.287 -0.968 0.000 0.749 297 K CB -1.332 30.653 32.500 -0.858 0.000 1.403 297 K HN 0.507 nan 8.250 nan 0.000 0.456 298 P HA -0.087 nan 4.420 nan 0.000 0.264 298 P C 0.751 178.015 177.300 -0.061 0.000 1.183 298 P CA -0.112 62.907 63.100 -0.135 0.000 0.763 298 P CB 0.665 32.305 31.700 -0.100 0.000 0.807 299 R N 3.582 124.050 120.500 -0.053 0.000 2.120 299 R HA -0.145 4.197 4.340 0.002 0.000 0.234 299 R C 1.584 177.868 176.300 -0.025 0.000 1.123 299 R CA 1.958 58.044 56.100 -0.023 0.000 0.975 299 R CB -0.909 29.373 30.300 -0.030 0.000 0.866 299 R HN 0.547 nan 8.270 nan 0.000 0.446 300 A N 0.435 123.225 122.820 -0.049 0.000 2.168 300 A HA 0.048 4.370 4.320 0.002 0.000 0.215 300 A C 0.851 178.383 177.584 -0.086 0.000 1.152 300 A CA 0.195 52.187 52.037 -0.077 0.000 0.716 300 A CB 0.068 19.009 19.000 -0.097 0.000 0.794 300 A HN 0.067 nan 8.150 nan 0.000 0.465 301 V N 1.177 121.075 119.914 -0.027 0.000 2.415 301 V HA 0.116 4.237 4.120 0.002 0.000 0.267 301 V C 1.482 177.539 176.094 -0.062 0.000 1.042 301 V CA 0.314 62.604 62.300 -0.017 0.000 1.000 301 V CB 0.594 32.488 31.823 0.119 0.000 1.015 301 V HN 0.604 nan 8.190 nan 0.000 0.478 302 R N 3.917 124.255 120.500 -0.269 0.000 2.189 302 R HA 0.365 4.706 4.340 0.002 0.000 0.203 302 R C 0.854 176.958 176.300 -0.327 0.000 1.012 302 R CA 1.227 57.121 56.100 -0.343 0.000 1.015 302 R CB 0.310 30.230 30.300 -0.633 0.000 0.938 302 R HN 0.860 nan 8.270 nan 0.000 0.472 303 G N -1.387 107.207 108.800 -0.342 0.000 2.564 303 G HA2 0.182 4.143 3.960 0.002 0.000 0.139 303 G HA3 0.182 4.143 3.960 0.002 0.000 0.139 303 G C -1.750 173.031 174.900 -0.199 0.000 1.147 303 G CA -0.542 44.349 45.100 -0.348 0.000 1.031 303 G HN 0.031 nan 8.290 nan 0.000 0.482 304 L N 0.278 121.280 121.223 -0.368 0.000 2.350 304 L HA 0.821 5.162 4.340 0.002 0.000 0.260 304 L C 0.066 176.916 176.870 -0.032 0.000 1.015 304 L CA -1.085 53.608 54.840 -0.245 0.000 0.821 304 L CB 2.270 43.987 42.059 -0.569 0.000 1.370 304 L HN 0.934 nan 8.230 nan 0.000 0.416 305 A N 0.678 123.525 122.820 0.046 0.000 2.330 305 A HA 0.826 5.147 4.320 0.002 0.000 0.327 305 A C -0.299 177.361 177.584 0.127 0.000 1.155 305 A CA -0.388 51.669 52.037 0.033 0.000 0.803 305 A CB 1.377 20.345 19.000 -0.053 0.000 1.208 305 A HN 0.706 nan 8.150 nan 0.000 0.477 306 T N -0.968 113.696 114.554 0.185 0.000 2.916 306 T HA 0.556 4.907 4.350 0.002 0.000 0.292 306 T C 0.190 175.020 174.700 0.217 0.000 1.064 306 T CA -0.266 61.991 62.100 0.261 0.000 1.011 306 T CB 1.328 70.427 68.868 0.386 0.000 1.152 306 T HN 1.174 nan 8.240 nan 0.000 0.510 307 N N -0.524 118.327 118.700 0.252 0.000 2.800 307 N HA -0.150 4.591 4.740 0.002 0.000 0.250 307 N C -0.336 175.219 175.510 0.076 0.000 1.078 307 N CA 0.794 53.947 53.050 0.170 0.000 0.804 307 N CB -1.689 36.901 38.487 0.172 0.000 1.135 307 N HN 0.698 nan 8.380 nan 0.000 0.565 308 V N 0.720 120.689 119.914 0.091 0.000 2.540 308 V HA 0.348 4.470 4.120 0.002 0.000 0.297 308 V C 1.677 177.793 176.094 0.037 0.000 1.024 308 V CA 0.793 63.127 62.300 0.057 0.000 1.105 308 V CB 0.345 32.191 31.823 0.037 0.000 0.938 308 V HN 0.657 nan 8.190 nan 0.000 0.482 309 A N 3.697 126.512 122.820 -0.009 0.000 2.847 309 A HA -0.212 4.109 4.320 0.002 0.000 0.263 309 A C 0.623 178.006 177.584 -0.335 0.000 1.391 309 A CA 1.481 53.444 52.037 -0.124 0.000 0.866 309 A CB -1.928 17.035 19.000 -0.062 0.000 1.057 309 A HN 0.813 nan 8.150 nan 0.000 0.673 310 N N -2.528 115.939 118.700 -0.388 0.000 2.966 310 N HA 0.721 5.463 4.740 0.002 0.000 0.314 310 N C -0.095 175.041 175.510 -0.624 0.000 1.397 310 N CA -0.189 52.480 53.050 -0.635 0.000 0.776 310 N CB 0.880 39.082 38.487 -0.475 0.000 1.576 310 N HN 0.149 nan 8.380 nan 0.000 0.592 311 Y N -0.711 119.592 120.300 0.005 0.000 2.641 311 Y HA 0.354 4.905 4.550 0.002 0.000 0.248 311 Y C 0.040 176.004 175.900 0.107 0.000 1.170 311 Y CA -0.753 57.376 58.100 0.049 0.000 1.201 311 Y CB -0.075 38.413 38.460 0.047 0.000 1.232 311 Y HN 0.215 nan 8.280 nan 0.000 0.537 312 N N 1.740 120.591 118.700 0.253 0.000 2.381 312 N HA 0.216 4.957 4.740 0.002 0.000 0.241 312 N C 0.312 175.959 175.510 0.229 0.000 1.279 312 N CA 0.301 53.533 53.050 0.304 0.000 0.896 312 N CB 0.700 39.399 38.487 0.353 0.000 1.118 312 N HN 0.282 nan 8.380 nan 0.000 0.438 313 A N 1.197 124.138 122.820 0.201 0.000 2.351 313 A HA 0.077 4.398 4.320 0.002 0.000 0.257 313 A C 1.170 178.870 177.584 0.193 0.000 1.087 313 A CA -0.679 51.454 52.037 0.160 0.000 0.798 313 A CB 0.069 19.130 19.000 0.102 0.000 1.033 313 A HN 0.936 nan 8.150 nan 0.000 0.488 314 W N 1.774 123.078 121.300 0.006 0.000 2.408 314 W HA 0.076 4.737 4.660 0.002 0.000 0.311 314 W C 0.061 176.605 176.519 0.043 0.000 1.190 314 W CA 1.400 58.746 57.345 0.000 0.000 1.321 314 W CB 0.027 29.378 29.460 -0.182 0.000 1.143 314 W HN 0.606 nan 8.180 nan 0.000 0.501 315 S N 1.065 116.628 115.700 -0.227 0.000 2.720 315 S HA 0.435 4.907 4.470 0.002 0.000 0.278 315 S C -1.534 173.034 174.600 -0.052 0.000 1.172 315 S CA -0.553 57.460 58.200 -0.312 0.000 1.019 315 S CB 1.220 64.118 63.200 -0.503 0.000 1.049 315 S HN 0.022 nan 8.310 nan 0.000 0.483 316 V N 4.572 124.496 119.914 0.017 0.000 2.656 316 V HA 0.564 4.685 4.120 0.002 0.000 0.307 316 V C 0.984 177.123 176.094 0.075 0.000 1.051 316 V CA -0.242 62.084 62.300 0.042 0.000 0.893 316 V CB 2.171 34.012 31.823 0.031 0.000 0.999 316 V HN 0.944 nan 8.190 nan 0.000 0.426 317 S N 3.123 118.835 115.700 0.020 0.000 2.383 317 S HA -0.021 4.450 4.470 0.002 0.000 0.227 317 S C 0.881 175.447 174.600 -0.056 0.000 1.026 317 S CA 1.447 59.655 58.200 0.013 0.000 0.981 317 S CB 0.012 63.206 63.200 -0.010 0.000 0.818 317 S HN 0.825 nan 8.310 nan 0.000 0.472 318 S N 1.472 117.086 115.700 -0.144 0.000 2.473 318 S HA 0.514 4.986 4.470 0.002 0.000 0.307 318 S C -3.048 171.268 174.600 -0.474 0.000 1.094 318 S CA -2.054 55.974 58.200 -0.287 0.000 1.070 318 S CB 0.985 64.059 63.200 -0.209 0.000 1.019 318 S HN -0.093 nan 8.310 nan 0.000 0.480 319 P HA 0.234 nan 4.420 nan 0.000 0.262 319 P C -2.545 174.368 177.300 -0.645 0.000 1.199 319 P CA -0.841 61.671 63.100 -0.980 0.000 0.763 319 P CB -0.433 30.600 31.700 -1.112 0.000 0.790 320 P HA 0.035 nan 4.420 nan 0.000 0.266 320 P C -1.833 174.944 177.300 -0.870 0.000 1.195 320 P CA -1.083 61.530 63.100 -0.812 0.000 0.768 320 P CB -0.382 30.631 31.700 -1.145 0.000 0.838 321 P HA -0.174 nan 4.420 nan 0.000 0.218 321 P C 0.961 178.052 177.300 -0.349 0.000 1.148 321 P CA 1.460 64.318 63.100 -0.404 0.000 0.822 321 P CB -0.584 30.984 31.700 -0.220 0.000 0.784 322 Y N -1.234 118.937 120.300 -0.216 0.000 2.632 322 Y HA 0.054 4.605 4.550 0.002 0.000 0.301 322 Y C 1.767 177.525 175.900 -0.236 0.000 1.172 322 Y CA 0.972 58.974 58.100 -0.164 0.000 1.328 322 Y CB -2.169 36.208 38.460 -0.139 0.000 1.016 322 Y HN -0.029 nan 8.280 nan 0.000 0.529 323 T N -3.475 110.715 114.554 -0.607 0.000 3.057 323 T HA 0.086 4.437 4.350 0.002 0.000 0.254 323 T C 0.899 175.484 174.700 -0.192 0.000 1.094 323 T CA 0.232 61.881 62.100 -0.751 0.000 1.088 323 T CB -0.457 67.683 68.868 -1.212 0.000 0.934 323 T HN 0.246 nan 8.240 nan 0.000 0.497 324 S N 3.221 118.845 115.700 -0.125 0.000 2.562 324 S HA 0.327 4.798 4.470 0.002 0.000 0.281 324 S C -1.790 172.954 174.600 0.241 0.000 1.333 324 S CA -1.070 57.133 58.200 0.006 0.000 1.052 324 S CB 0.602 63.773 63.200 -0.048 0.000 0.884 324 S HN 0.341 nan 8.310 nan 0.000 0.506 325 P HA 0.227 nan 4.420 nan 0.000 0.250 325 P C -0.757 176.622 177.300 0.132 0.000 1.808 325 P CA -0.471 62.734 63.100 0.174 0.000 1.117 325 P CB -0.369 31.444 31.700 0.189 0.000 1.602 326 N N 2.693 121.349 118.700 -0.073 0.000 2.470 326 N HA 0.070 4.811 4.740 0.002 0.000 0.268 326 N C -1.247 174.193 175.510 -0.116 0.000 1.136 326 N CA -1.811 51.029 53.050 -0.351 0.000 0.961 326 N CB 1.107 38.983 38.487 -1.020 0.000 1.067 326 N HN 0.021 nan 8.380 nan 0.000 0.468 327 P HA -0.018 nan 4.420 nan 0.000 0.223 327 P C -0.514 176.719 177.300 -0.111 0.000 1.151 327 P CA 0.831 63.932 63.100 0.003 0.000 0.787 327 P CB 0.282 32.002 31.700 0.034 0.000 0.788 328 N N 0.754 119.363 118.700 -0.151 0.000 3.034 328 N HA 0.054 4.796 4.740 0.002 0.000 0.265 328 N C 0.289 175.692 175.510 -0.178 0.000 1.166 328 N CA -0.294 52.639 53.050 -0.196 0.000 1.081 328 N CB -0.307 38.129 38.487 -0.086 0.000 1.378 328 N HN 0.342 nan 8.380 nan 0.000 0.520 329 Y N -0.681 119.468 120.300 -0.251 0.000 2.461 329 Y HA 0.293 4.844 4.550 0.002 0.000 0.277 329 Y C -0.429 175.414 175.900 -0.095 0.000 1.182 329 Y CA -1.057 56.912 58.100 -0.219 0.000 1.276 329 Y CB -0.027 38.176 38.460 -0.427 0.000 1.087 329 Y HN 0.073 nan 8.280 nan 0.000 0.519 330 D N -2.469 117.835 120.400 -0.160 0.000 2.615 330 D HA 0.133 4.774 4.640 0.002 0.000 0.267 330 D C 0.434 176.764 176.300 0.049 0.000 1.236 330 D CA -0.712 53.300 54.000 0.020 0.000 0.839 330 D CB 0.593 41.369 40.800 -0.039 0.000 1.380 330 D HN -0.128 nan 8.370 nan 0.000 0.433 331 E N 0.214 120.491 120.200 0.129 0.000 2.110 331 E HA -0.181 4.170 4.350 0.002 0.000 0.193 331 E C 1.517 178.124 176.600 0.011 0.000 0.988 331 E CA 1.031 57.562 56.400 0.219 0.000 0.804 331 E CB -0.093 29.846 29.700 0.397 0.000 0.745 331 E HN 0.616 nan 8.360 nan 0.000 0.458 332 K N 0.264 120.385 120.400 -0.465 0.000 2.063 332 K HA -0.200 4.121 4.320 0.002 0.000 0.208 332 K C 2.008 178.377 176.600 -0.384 0.000 1.048 332 K CA 1.490 57.267 56.287 -0.851 0.000 0.928 332 K CB -0.112 31.514 32.500 -1.457 0.000 0.713 332 K HN 0.127 nan 8.250 nan 0.000 0.442 333 H N -1.320 117.536 119.070 -0.357 0.000 2.326 333 H HA -0.139 4.419 4.556 0.002 0.000 0.301 333 H C 1.755 177.025 175.328 -0.097 0.000 1.081 333 H CA 1.913 57.807 56.048 -0.257 0.000 1.334 333 H CB -0.438 29.084 29.762 -0.400 0.000 1.385 333 H HN 0.262 nan 8.280 nan 0.000 0.504 334 Y N 1.265 121.517 120.300 -0.079 0.000 2.053 334 Y HA -0.256 4.295 4.550 0.002 0.000 0.277 334 Y C 2.204 178.039 175.900 -0.107 0.000 1.159 334 Y CA 1.621 59.660 58.100 -0.100 0.000 1.125 334 Y CB -0.921 37.479 38.460 -0.100 0.000 0.969 334 Y HN 0.154 nan 8.280 nan 0.000 0.492 335 I N 0.302 120.667 120.570 -0.342 0.000 2.208 335 I HA -0.306 3.865 4.170 0.002 0.000 0.245 335 I C 2.325 178.285 176.117 -0.261 0.000 1.097 335 I CA 1.831 62.756 61.300 -0.625 0.000 1.363 335 I CB -0.491 37.057 38.000 -0.753 0.000 1.051 335 I HN 0.306 nan 8.210 nan 0.000 0.413 336 E N 0.745 120.895 120.200 -0.084 0.000 2.150 336 E HA -0.177 4.174 4.350 0.002 0.000 0.193 336 E C 2.270 178.907 176.600 0.062 0.000 0.985 336 E CA 1.177 57.622 56.400 0.075 0.000 0.814 336 E CB -0.095 29.616 29.700 0.018 0.000 0.752 336 E HN 0.545 nan 8.360 nan 0.000 0.466 337 A N 0.494 123.337 122.820 0.038 0.000 1.975 337 A HA -0.072 4.249 4.320 0.002 0.000 0.215 337 A C 1.787 179.449 177.584 0.129 0.000 1.170 337 A CA 0.415 52.502 52.037 0.084 0.000 0.656 337 A CB -0.264 18.798 19.000 0.103 0.000 0.821 337 A HN 0.238 nan 8.150 nan 0.000 0.449 338 F N 0.880 120.749 119.950 -0.136 0.000 2.234 338 F HA 0.055 4.583 4.527 0.002 0.000 0.296 338 F C 2.151 177.867 175.800 -0.139 0.000 1.089 338 F CA 1.106 59.015 58.000 -0.152 0.000 1.343 338 F CB -0.325 38.455 39.000 -0.367 0.000 1.040 338 F HN 0.223 nan 8.300 nan 0.000 0.498 339 R N 1.260 121.664 120.500 -0.159 0.000 2.080 339 R HA -0.098 4.243 4.340 0.002 0.000 0.236 339 R C -0.871 175.275 176.300 -0.257 0.000 1.137 339 R CA 1.975 57.883 56.100 -0.321 0.000 0.943 339 R CB -2.071 27.885 30.300 -0.574 0.000 0.846 339 R HN 0.136 nan 8.270 nan 0.000 0.431 340 P HA -0.154 nan 4.420 nan 0.000 0.216 340 P C 1.178 178.457 177.300 -0.036 0.000 1.154 340 P CA 1.563 64.632 63.100 -0.051 0.000 0.865 340 P CB -0.144 31.569 31.700 0.020 0.000 0.789 341 L N -2.122 119.098 121.223 -0.005 0.000 2.093 341 L HA -0.129 4.212 4.340 0.002 0.000 0.208 341 L C 2.476 179.334 176.870 -0.020 0.000 1.085 341 L CA 1.146 56.006 54.840 0.034 0.000 0.755 341 L CB -0.896 41.245 42.059 0.136 0.000 0.904 341 L HN -0.037 nan 8.230 nan 0.000 0.435 342 L N -0.378 120.748 121.223 -0.163 0.000 2.072 342 L HA -0.168 4.173 4.340 0.002 0.000 0.205 342 L C 2.603 179.405 176.870 -0.113 0.000 1.079 342 L CA 1.137 55.851 54.840 -0.209 0.000 0.752 342 L CB -0.404 41.314 42.059 -0.568 0.000 0.906 342 L HN 0.254 nan 8.230 nan 0.000 0.436 343 E N 0.439 120.548 120.200 -0.152 0.000 2.153 343 E HA -0.234 4.118 4.350 0.002 0.000 0.194 343 E C 2.111 178.703 176.600 -0.013 0.000 0.988 343 E CA 1.093 57.440 56.400 -0.089 0.000 0.811 343 E CB 0.029 29.659 29.700 -0.118 0.000 0.746 343 E HN 0.462 nan 8.360 nan 0.000 0.466 344 A N 0.523 123.340 122.820 -0.005 0.000 2.119 344 A HA -0.025 4.296 4.320 0.002 0.000 0.217 344 A C 1.770 179.380 177.584 0.043 0.000 1.153 344 A CA 0.612 52.663 52.037 0.023 0.000 0.692 344 A CB -0.074 18.942 19.000 0.027 0.000 0.799 344 A HN 0.115 nan 8.150 nan 0.000 0.458 345 R N -1.450 119.084 120.500 0.056 0.000 2.427 345 R HA 0.286 4.627 4.340 0.002 0.000 0.262 345 R C 0.998 177.366 176.300 0.115 0.000 0.943 345 R CA 0.484 56.634 56.100 0.083 0.000 1.081 345 R CB 0.223 30.582 30.300 0.098 0.000 1.166 345 R HN 0.576 nan 8.270 nan 0.000 0.534 346 G N 0.972 109.840 108.800 0.114 0.000 2.176 346 G HA2 -0.269 3.692 3.960 0.002 0.000 0.232 346 G HA3 -0.269 3.692 3.960 0.002 0.000 0.232 346 G C -0.347 174.714 174.900 0.267 0.000 0.986 346 G CA -0.365 44.829 45.100 0.156 0.000 0.643 346 G HN 0.308 nan 8.290 nan 0.000 0.522 347 F N 3.079 123.008 119.950 -0.035 0.000 2.451 347 F HA 0.565 5.094 4.527 0.002 0.000 0.367 347 F C -2.355 173.263 175.800 -0.304 0.000 1.100 347 F CA -3.683 54.170 58.000 -0.246 0.000 1.171 347 F CB 1.787 40.581 39.000 -0.343 0.000 1.405 347 F HN -0.054 nan 8.300 nan 0.000 0.482 348 P HA 0.195 nan 4.420 nan 0.000 0.225 348 P C -0.213 176.826 177.300 -0.435 0.000 1.813 348 P CA 0.058 63.005 63.100 -0.255 0.000 1.013 348 P CB -0.060 31.579 31.700 -0.100 0.000 1.961 349 A N 3.105 125.385 122.820 -0.901 0.000 2.511 349 A HA 0.112 4.433 4.320 0.002 0.000 0.242 349 A C 0.677 177.838 177.584 -0.704 0.000 1.069 349 A CA 0.111 51.493 52.037 -1.091 0.000 0.763 349 A CB 0.035 17.940 19.000 -1.825 0.000 1.001 349 A HN 0.340 nan 8.150 nan 0.000 0.498 350 Q N 0.335 119.866 119.800 -0.449 0.000 2.221 350 Q HA 0.582 4.924 4.340 0.002 0.000 0.242 350 Q C -1.326 174.532 176.000 -0.236 0.000 0.940 350 Q CA 0.142 55.857 55.803 -0.147 0.000 0.896 350 Q CB 1.376 30.142 28.738 0.047 0.000 1.226 350 Q HN 0.617 nan 8.270 nan 0.000 0.463 351 F N 0.888 120.859 119.950 0.034 0.000 2.561 351 F HA 0.538 5.066 4.527 0.002 0.000 0.321 351 F C 0.315 176.027 175.800 -0.146 0.000 1.065 351 F CA -1.029 56.957 58.000 -0.023 0.000 0.934 351 F CB 1.366 40.321 39.000 -0.075 0.000 1.215 351 F HN 0.332 nan 8.300 nan 0.000 0.471 352 I N 0.050 120.560 120.570 -0.102 0.000 2.569 352 I HA 0.852 5.023 4.170 0.002 0.000 0.296 352 I C -1.568 174.505 176.117 -0.073 0.000 1.028 352 I CA -1.091 60.038 61.300 -0.284 0.000 1.082 352 I CB 1.979 39.632 38.000 -0.578 0.000 1.264 352 I HN 0.213 nan 8.210 nan 0.000 0.429 353 V N 3.429 123.331 119.914 -0.020 0.000 2.487 353 V HA 0.307 4.428 4.120 0.002 0.000 0.298 353 V C -0.525 175.665 176.094 0.160 0.000 1.028 353 V CA -0.376 62.005 62.300 0.136 0.000 0.860 353 V CB 1.631 33.615 31.823 0.269 0.000 0.991 353 V HN 0.764 nan 8.190 nan 0.000 0.427 354 D N 3.493 123.973 120.400 0.134 0.000 2.348 354 D HA 0.224 4.865 4.640 0.002 0.000 0.253 354 D C 0.341 176.729 176.300 0.146 0.000 1.161 354 D CA 0.228 54.310 54.000 0.137 0.000 0.876 354 D CB 1.375 42.219 40.800 0.074 0.000 1.160 354 D HN 0.479 nan 8.370 nan 0.000 0.459 355 Q N 2.238 122.142 119.800 0.173 0.000 2.093 355 Q HA 0.178 4.520 4.340 0.002 0.000 0.217 355 Q C 1.543 177.495 176.000 -0.081 0.000 0.785 355 Q CA -0.111 55.759 55.803 0.112 0.000 1.038 355 Q CB 1.223 30.055 28.738 0.157 0.000 1.190 355 Q HN 0.665 nan 8.270 nan 0.000 0.468 356 G N 1.259 109.836 108.800 -0.372 0.000 2.462 356 G HA2 -0.228 3.733 3.960 0.002 0.000 0.220 356 G HA3 -0.228 3.733 3.960 0.002 0.000 0.220 356 G C 1.159 175.725 174.900 -0.556 0.000 1.121 356 G CA 0.424 44.869 45.100 -1.091 0.000 0.758 356 G HN 0.151 nan 8.290 nan 0.000 0.559 357 R N -0.300 120.070 120.500 -0.216 0.000 2.698 357 R HA 0.289 4.630 4.340 0.002 0.000 0.422 357 R C 0.281 176.630 176.300 0.081 0.000 1.073 357 R CA -0.072 55.991 56.100 -0.061 0.000 1.054 357 R CB 0.833 31.177 30.300 0.072 0.000 1.373 357 R HN 0.128 nan 8.270 nan 0.000 0.593 358 S N -0.466 115.259 115.700 0.042 0.000 2.578 358 S HA 0.078 4.549 4.470 0.002 0.000 0.231 358 S C 1.557 176.206 174.600 0.081 0.000 0.994 358 S CA -0.019 58.240 58.200 0.098 0.000 0.956 358 S CB 1.201 64.461 63.200 0.099 0.000 0.870 358 S HN 0.585 nan 8.310 nan 0.000 0.494 359 G N 1.853 110.692 108.800 0.065 0.000 2.443 359 G HA2 -0.100 3.861 3.960 0.002 0.000 0.219 359 G HA3 -0.100 3.861 3.960 0.002 0.000 0.219 359 G C 0.522 175.446 174.900 0.039 0.000 1.131 359 G CA 0.495 45.635 45.100 0.068 0.000 0.775 359 G HN 0.394 nan 8.290 nan 0.000 0.547 360 K N 0.611 121.022 120.400 0.019 0.000 2.307 360 K HA 0.403 4.724 4.320 0.002 0.000 0.263 360 K C -0.952 175.657 176.600 0.014 0.000 0.973 360 K CA -0.551 55.736 56.287 -0.000 0.000 0.846 360 K CB 0.805 33.283 32.500 -0.037 0.000 1.100 360 K HN -0.059 nan 8.250 nan 0.000 0.438 361 Q N 3.489 123.296 119.800 0.012 0.000 2.331 361 Q HA 0.387 4.729 4.340 0.002 0.000 0.272 361 Q C -2.329 173.661 176.000 -0.018 0.000 1.062 361 Q CA -1.957 53.856 55.803 0.017 0.000 0.806 361 Q CB 1.528 30.275 28.738 0.016 0.000 1.312 361 Q HN 0.652 nan 8.270 nan 0.000 0.431 362 P HA 0.142 nan 4.420 nan 0.000 0.273 362 P C 0.060 177.409 177.300 0.082 0.000 1.250 362 P CA -0.190 62.931 63.100 0.035 0.000 0.793 362 P CB 0.409 32.106 31.700 -0.005 0.000 1.011 363 T N -3.198 111.453 114.554 0.161 0.000 2.833 363 T HA 0.380 4.731 4.350 0.002 0.000 0.292 363 T C 1.237 175.910 174.700 -0.045 0.000 1.031 363 T CA -0.055 62.039 62.100 -0.010 0.000 0.937 363 T CB 0.193 68.984 68.868 -0.127 0.000 1.256 363 T HN 0.390 nan 8.240 nan 0.000 0.551 364 G N -0.762 107.953 108.800 -0.142 0.000 3.141 364 G HA2 0.163 4.124 3.960 0.002 0.000 0.218 364 G HA3 0.163 4.124 3.960 0.002 0.000 0.218 364 G C 0.374 175.181 174.900 -0.155 0.000 1.170 364 G CA -0.376 44.652 45.100 -0.121 0.000 0.769 364 G HN 0.711 nan 8.290 nan 0.000 0.546 365 Q N 0.167 119.797 119.800 -0.284 0.000 2.300 365 Q HA 0.168 4.509 4.340 0.002 0.000 0.280 365 Q C 0.927 176.786 176.000 -0.236 0.000 1.033 365 Q CA 0.288 55.899 55.803 -0.321 0.000 0.903 365 Q CB 1.060 29.444 28.738 -0.589 0.000 1.195 365 Q HN 0.208 nan 8.270 nan 0.000 0.386 366 K N 1.555 121.909 120.400 -0.077 0.000 2.186 366 K HA 0.007 4.328 4.320 0.002 0.000 0.202 366 K C -0.023 176.514 176.600 -0.105 0.000 1.052 366 K CA 0.881 57.151 56.287 -0.028 0.000 0.965 366 K CB 0.437 32.977 32.500 0.066 0.000 0.746 366 K HN 0.542 nan 8.250 nan 0.000 0.457 367 E N -1.247 118.734 120.200 -0.365 0.000 2.317 367 E HA 0.050 4.401 4.350 0.002 0.000 0.270 367 E C -0.680 175.793 176.600 -0.212 0.000 0.885 367 E CA -0.648 55.540 56.400 -0.354 0.000 0.760 367 E CB 1.208 30.514 29.700 -0.656 0.000 1.227 367 E HN 0.032 nan 8.360 nan 0.000 0.434 368 W N 2.197 123.444 121.300 -0.088 0.000 2.465 368 W HA 0.049 4.710 4.660 0.002 0.000 0.268 368 W C 1.431 177.999 176.519 0.082 0.000 1.242 368 W CA 1.390 58.756 57.345 0.036 0.000 1.248 368 W CB -0.129 29.525 29.460 0.324 0.000 1.118 368 W HN 0.718 nan 8.180 nan 0.000 0.587 369 G N -1.652 107.279 108.800 0.218 0.000 2.920 369 G HA2 -0.095 3.866 3.960 0.002 0.000 0.208 369 G HA3 -0.095 3.866 3.960 0.002 0.000 0.208 369 G C -0.020 175.065 174.900 0.308 0.000 1.159 369 G CA -0.300 44.921 45.100 0.202 0.000 0.784 369 G HN 0.323 nan 8.290 nan 0.000 0.535 370 H N 0.804 119.946 119.070 0.119 0.000 3.008 370 H HA 0.075 4.632 4.556 0.002 0.000 0.268 370 H C 0.753 176.085 175.328 0.006 0.000 1.323 370 H CA -0.890 55.148 56.048 -0.016 0.000 1.401 370 H CB 0.278 30.008 29.762 -0.053 0.000 1.556 370 H HN 0.618 nan 8.280 nan 0.000 0.502 371 W N 1.726 123.123 121.300 0.161 0.000 3.197 371 W HA 0.149 4.811 4.660 0.002 0.000 0.274 371 W C -0.151 176.485 176.519 0.194 0.000 1.297 371 W CA -0.511 56.942 57.345 0.181 0.000 1.662 371 W CB -0.576 28.878 29.460 -0.010 0.000 1.106 371 W HN 0.338 nan 8.180 nan 0.000 0.663 372 c N 5.222 123.667 118.600 -0.259 0.000 2.265 372 c HA 0.257 4.828 4.570 0.002 0.000 0.332 372 c C 0.885 174.935 174.090 -0.067 0.000 1.248 372 c CA -0.529 55.683 56.329 -0.196 0.000 1.727 372 c CB -1.241 40.832 42.510 -0.729 0.000 2.348 372 c HN 0.364 nan 8.230 nan 0.000 0.519 373 N N 3.531 122.231 118.700 -0.000 0.000 2.699 373 N HA -0.208 4.533 4.740 0.002 0.000 0.256 373 N C 0.003 175.553 175.510 0.068 0.000 0.993 373 N CA 1.249 54.213 53.050 -0.144 0.000 0.759 373 N CB -1.068 37.413 38.487 -0.010 0.000 0.906 373 N HN 1.003 nan 8.380 nan 0.000 0.541 374 A N 0.481 123.315 122.820 0.024 0.000 2.488 374 A HA 0.383 4.704 4.320 0.002 0.000 0.249 374 A C 1.238 178.758 177.584 -0.107 0.000 1.083 374 A CA -0.525 51.397 52.037 -0.192 0.000 0.768 374 A CB 0.125 18.709 19.000 -0.693 0.000 1.017 374 A HN 0.505 nan 8.150 nan 0.000 0.496 375 I N -0.058 120.436 120.570 -0.126 0.000 3.004 375 I HA 0.595 4.766 4.170 0.002 0.000 0.287 375 I C 1.099 177.088 176.117 -0.214 0.000 1.144 375 I CA 0.263 61.468 61.300 -0.158 0.000 1.353 375 I CB 0.452 38.381 38.000 -0.118 0.000 1.417 375 I HN 1.216 nan 8.210 nan 0.000 0.602 376 G N 2.225 110.893 108.800 -0.219 0.000 2.176 376 G HA2 -0.224 3.738 3.960 0.002 0.000 0.252 376 G HA3 -0.224 3.738 3.960 0.002 0.000 0.252 376 G C 0.124 174.908 174.900 -0.194 0.000 1.024 376 G CA 0.389 45.379 45.100 -0.184 0.000 0.755 376 G HN 1.300 nan 8.290 nan 0.000 0.507 377 T N -2.372 112.029 114.554 -0.256 0.000 2.942 377 T HA 0.885 5.237 4.350 0.002 0.000 0.289 377 T C 0.290 174.847 174.700 -0.237 0.000 1.044 377 T CA 0.044 62.024 62.100 -0.200 0.000 1.023 377 T CB 2.880 71.652 68.868 -0.160 0.000 1.123 377 T HN 1.626 nan 8.240 nan 0.000 0.512 378 G N 0.176 108.881 108.800 -0.159 0.000 2.690 378 G HA2 0.586 4.547 3.960 0.002 0.000 0.291 378 G HA3 0.586 4.547 3.960 0.002 0.000 0.291 378 G C -1.268 173.562 174.900 -0.116 0.000 1.403 378 G CA -0.979 44.012 45.100 -0.181 0.000 0.864 378 G HN 0.580 nan 8.290 nan 0.000 0.480 379 F N 0.615 120.547 119.950 -0.029 0.000 2.602 379 F HA 0.429 4.958 4.527 0.002 0.000 0.367 379 F C 1.365 177.201 175.800 0.058 0.000 1.126 379 F CA 1.369 59.338 58.000 -0.051 0.000 1.321 379 F CB 1.119 40.255 39.000 0.228 0.000 1.094 379 F HN 0.567 nan 8.300 nan 0.000 0.594 380 G N 2.007 110.953 108.800 0.243 0.000 3.008 380 G HA2 0.403 4.364 3.960 0.002 0.000 0.181 380 G HA3 0.403 4.364 3.960 0.002 0.000 0.181 380 G C -0.490 174.655 174.900 0.408 0.000 1.309 380 G CA -1.074 44.178 45.100 0.253 0.000 1.009 380 G HN 0.449 nan 8.290 nan 0.000 0.584 381 M N 1.659 121.409 119.600 0.249 0.000 2.286 381 M HA 0.027 4.508 4.480 0.002 0.000 0.365 381 M C 0.408 176.912 176.300 0.340 0.000 1.443 381 M CA 0.241 55.647 55.300 0.177 0.000 0.951 381 M CB 0.255 32.818 32.600 -0.062 0.000 1.961 381 M HN 0.284 nan 8.290 nan 0.000 0.468 382 R N 3.946 124.524 120.500 0.131 0.000 2.643 382 R HA 0.265 4.607 4.340 0.002 0.000 0.270 382 R C -2.386 173.861 176.300 -0.088 0.000 1.061 382 R CA -1.808 54.226 56.100 -0.110 0.000 1.107 382 R CB -0.689 29.506 30.300 -0.175 0.000 0.999 382 R HN 0.357 nan 8.270 nan 0.000 0.460 383 P HA 0.002 nan 4.420 nan 0.000 0.262 383 P C -0.241 177.040 177.300 -0.033 0.000 1.182 383 P CA 0.683 63.733 63.100 -0.083 0.000 0.761 383 P CB 0.617 32.244 31.700 -0.122 0.000 0.795 384 T N 1.066 115.608 114.554 -0.020 0.000 2.893 384 T HA 0.515 4.866 4.350 0.002 0.000 0.337 384 T C 0.243 174.862 174.700 -0.136 0.000 1.587 384 T CA -0.054 62.027 62.100 -0.032 0.000 1.066 384 T CB 0.674 69.552 68.868 0.017 0.000 1.414 384 T HN 0.124 nan 8.240 nan 0.000 0.488 385 A N 2.794 125.566 122.820 -0.080 0.000 2.218 385 A HA 0.310 4.631 4.320 0.002 0.000 0.209 385 A C 0.669 178.168 177.584 -0.142 0.000 1.168 385 A CA 0.144 52.114 52.037 -0.113 0.000 0.804 385 A CB -0.522 18.497 19.000 0.032 0.000 0.834 385 A HN 0.808 nan 8.150 nan 0.000 0.482 386 N N 0.835 119.473 118.700 -0.104 0.000 2.868 386 N HA 0.171 4.913 4.740 0.002 0.000 0.252 386 N C 0.864 176.307 175.510 -0.113 0.000 1.130 386 N CA 0.380 53.382 53.050 -0.080 0.000 1.026 386 N CB 0.749 39.224 38.487 -0.021 0.000 1.335 386 N HN 0.388 nan 8.380 nan 0.000 0.516 387 T N -2.107 112.286 114.554 -0.269 0.000 3.054 387 T HA 0.133 4.484 4.350 0.002 0.000 0.259 387 T C 1.604 176.255 174.700 -0.081 0.000 1.092 387 T CA 0.396 62.231 62.100 -0.442 0.000 1.121 387 T CB 0.053 68.364 68.868 -0.929 0.000 0.912 387 T HN 0.443 nan 8.240 nan 0.000 0.489 388 G N 1.288 110.074 108.800 -0.022 0.000 2.198 388 G HA2 -0.234 3.727 3.960 0.002 0.000 0.260 388 G HA3 -0.234 3.727 3.960 0.002 0.000 0.260 388 G C -0.132 174.827 174.900 0.098 0.000 1.025 388 G CA 0.378 45.512 45.100 0.056 0.000 0.769 388 G HN 0.916 nan 8.290 nan 0.000 0.507 389 H N -0.813 118.226 119.070 -0.051 0.000 2.966 389 H HA 0.326 4.883 4.556 0.002 0.000 0.347 389 H C 0.963 176.237 175.328 -0.089 0.000 1.048 389 H CA -0.323 55.705 56.048 -0.033 0.000 1.295 389 H CB 1.264 31.085 29.762 0.098 0.000 1.744 389 H HN 0.184 nan 8.280 nan 0.000 0.513 390 Q N 2.714 122.388 119.800 -0.211 0.000 2.197 390 Q HA -0.169 4.172 4.340 0.002 0.000 0.207 390 Q C 0.538 176.672 176.000 0.223 0.000 0.984 390 Q CA 1.764 57.514 55.803 -0.088 0.000 0.869 390 Q CB 0.255 28.793 28.738 -0.333 0.000 0.906 390 Q HN 0.557 nan 8.270 nan 0.000 0.426 391 Y N -1.411 119.137 120.300 0.413 0.000 2.523 391 Y HA 0.114 4.665 4.550 0.002 0.000 0.279 391 Y C 0.351 176.376 175.900 0.207 0.000 1.139 391 Y CA -0.245 58.025 58.100 0.284 0.000 1.296 391 Y CB 0.567 39.192 38.460 0.274 0.000 1.045 391 Y HN -0.220 nan 8.280 nan 0.000 0.538 392 V N 1.441 121.497 119.914 0.236 0.000 2.334 392 V HA 0.160 4.281 4.120 0.002 0.000 0.281 392 V C 0.367 176.377 176.094 -0.140 0.000 1.016 392 V CA -0.814 61.462 62.300 -0.040 0.000 0.832 392 V CB 1.497 33.091 31.823 -0.381 0.000 0.999 392 V HN 0.069 nan 8.190 nan 0.000 0.439 393 D N 3.383 123.737 120.400 -0.078 0.000 2.144 393 D HA 0.135 4.777 4.640 0.002 0.000 0.200 393 D C 0.754 176.854 176.300 -0.333 0.000 0.978 393 D CA 1.649 55.605 54.000 -0.073 0.000 0.833 393 D CB 0.469 41.369 40.800 0.166 0.000 0.961 393 D HN 0.729 nan 8.370 nan 0.000 0.470 394 A N -0.911 121.550 122.820 -0.599 0.000 2.597 394 A HA 0.494 4.815 4.320 0.002 0.000 0.292 394 A C -1.732 175.409 177.584 -0.738 0.000 1.057 394 A CA -0.736 50.821 52.037 -0.800 0.000 0.674 394 A CB 0.487 18.662 19.000 -1.375 0.000 1.278 394 A HN -0.093 nan 8.150 nan 0.000 0.416 395 F N 0.990 120.719 119.950 -0.370 0.000 2.410 395 F HA 0.569 5.097 4.527 0.002 0.000 0.349 395 F C 0.688 176.412 175.800 -0.127 0.000 1.117 395 F CA -0.446 57.413 58.000 -0.235 0.000 1.104 395 F CB 1.751 40.644 39.000 -0.179 0.000 1.122 395 F HN 0.609 nan 8.300 nan 0.000 0.483 396 V N -0.754 119.273 119.914 0.189 0.000 3.155 396 V HA 0.597 4.718 4.120 0.002 0.000 0.313 396 V C -1.730 174.696 176.094 0.553 0.000 1.162 396 V CA -1.102 61.368 62.300 0.284 0.000 1.048 396 V CB 2.295 34.294 31.823 0.293 0.000 1.092 396 V HN 0.580 nan 8.190 nan 0.000 0.447 397 W N 1.114 122.566 121.300 0.253 0.000 2.394 397 W HA 0.739 5.401 4.660 0.003 0.000 0.312 397 W C 0.467 177.190 176.519 0.339 0.000 0.981 397 W CA -1.172 56.321 57.345 0.247 0.000 1.519 397 W CB 0.771 30.358 29.460 0.211 0.000 1.304 397 W HN 0.459 nan 8.180 nan 0.000 0.412 398 V N 1.530 121.665 119.914 0.367 0.000 2.283 398 V HA -0.075 4.046 4.120 0.002 0.000 0.239 398 V C 1.080 177.493 176.094 0.531 0.000 1.035 398 V CA 0.852 63.283 62.300 0.219 0.000 1.018 398 V CB -0.622 31.082 31.823 -0.198 0.000 0.658 398 V HN 0.086 nan 8.190 nan 0.000 0.459 399 K N 2.832 123.462 120.400 0.383 0.000 2.379 399 K HA 0.160 4.481 4.320 0.002 0.000 0.284 399 K C -2.774 173.953 176.600 0.213 0.000 1.044 399 K CA -1.987 54.466 56.287 0.276 0.000 0.974 399 K CB 0.592 33.130 32.500 0.063 0.000 0.962 399 K HN 0.171 nan 8.250 nan 0.000 0.474 400 P HA 0.155 nan 4.420 nan 0.000 0.279 400 P C -0.420 177.081 177.300 0.335 0.000 1.318 400 P CA -0.399 62.850 63.100 0.250 0.000 0.819 400 P CB 1.115 33.012 31.700 0.328 0.000 0.927 401 G N 2.540 111.558 108.800 0.363 0.000 2.272 401 G HA2 0.325 4.286 3.960 0.002 0.000 0.247 401 G HA3 0.325 4.286 3.960 0.002 0.000 0.247 401 G C 1.038 176.242 174.900 0.507 0.000 1.272 401 G CA 0.433 45.736 45.100 0.338 0.000 0.921 401 G HN 0.766 nan 8.290 nan 0.000 0.495 402 G N 1.806 110.697 108.800 0.153 0.000 2.352 402 G HA2 -0.203 3.758 3.960 0.002 0.000 0.204 402 G HA3 -0.203 3.758 3.960 0.002 0.000 0.204 402 G C 0.260 174.809 174.900 -0.585 0.000 1.004 402 G CA 0.033 44.914 45.100 -0.366 0.000 0.648 402 G HN 0.728 nan 8.290 nan 0.000 0.491 403 E N 0.831 120.993 120.200 -0.064 0.000 2.259 403 E HA 0.437 4.788 4.350 0.002 0.000 0.281 403 E C 0.441 177.018 176.600 -0.038 0.000 1.037 403 E CA -0.331 56.103 56.400 0.057 0.000 0.854 403 E CB 1.579 31.390 29.700 0.186 0.000 1.051 403 E HN 0.333 nan 8.360 nan 0.000 0.409 404 C N 3.092 122.392 119.300 0.000 0.000 2.700 404 C HA -0.008 4.453 4.460 0.002 0.000 0.397 404 C C 1.187 176.156 174.990 -0.036 0.000 1.301 404 C CA -0.224 58.795 59.018 0.002 0.000 2.219 404 C CB -0.116 27.627 27.740 0.005 0.000 2.699 404 C HN 0.755 nan 8.230 nan 0.000 0.669 405 D N 0.821 121.208 120.400 -0.021 0.000 2.367 405 D HA 0.271 4.912 4.640 0.002 0.000 0.207 405 D C 0.602 176.986 176.300 0.139 0.000 1.034 405 D CA 1.158 55.196 54.000 0.064 0.000 0.861 405 D CB 0.411 41.306 40.800 0.158 0.000 0.943 405 D HN 0.911 nan 8.370 nan 0.000 0.515 406 G N -0.329 108.508 108.800 0.062 0.000 2.386 406 G HA2 0.146 4.107 3.960 0.002 0.000 0.302 406 G HA3 0.146 4.107 3.960 0.002 0.000 0.302 406 G C -0.817 174.074 174.900 -0.015 0.000 1.629 406 G CA -0.777 44.358 45.100 0.058 0.000 0.917 406 G HN -0.103 nan 8.290 nan 0.000 0.676 407 T N -0.642 113.915 114.554 0.004 0.000 2.918 407 T HA 0.451 4.802 4.350 0.002 0.000 0.302 407 T C 1.646 176.393 174.700 0.077 0.000 1.045 407 T CA 0.833 62.933 62.100 -0.001 0.000 1.114 407 T CB 0.604 69.496 68.868 0.040 0.000 0.965 407 T HN 1.637 nan 8.240 nan 0.000 0.540 408 S N 2.150 117.871 115.700 0.036 0.000 2.557 408 S HA 0.149 4.620 4.470 0.002 0.000 0.223 408 S C 0.239 174.881 174.600 0.070 0.000 0.969 408 S CA -0.563 57.709 58.200 0.120 0.000 0.927 408 S CB 0.075 63.279 63.200 0.006 0.000 0.806 408 S HN 0.749 nan 8.310 nan 0.000 0.489 409 D N 3.363 123.786 120.400 0.037 0.000 2.344 409 D HA 0.127 4.768 4.640 0.002 0.000 0.253 409 D C 1.478 177.643 176.300 -0.224 0.000 1.255 409 D CA 0.314 54.269 54.000 -0.075 0.000 0.894 409 D CB 1.356 42.133 40.800 -0.038 0.000 1.067 409 D HN 0.316 nan 8.370 nan 0.000 0.492 410 T N -0.245 113.991 114.554 -0.529 0.000 2.977 410 T HA -0.182 4.170 4.350 0.002 0.000 0.271 410 T C 1.522 175.991 174.700 -0.385 0.000 1.105 410 T CA 1.478 63.036 62.100 -0.904 0.000 1.116 410 T CB -0.412 68.021 68.868 -0.726 0.000 0.878 410 T HN 0.409 nan 8.240 nan 0.000 0.509 411 T N -1.160 113.280 114.554 -0.189 0.000 3.107 411 T HA 0.610 4.961 4.350 0.002 0.000 0.249 411 T C 0.768 175.456 174.700 -0.020 0.000 1.096 411 T CA -0.072 61.977 62.100 -0.084 0.000 1.012 411 T CB -0.212 68.616 68.868 -0.067 0.000 0.977 411 T HN 0.573 nan 8.240 nan 0.000 0.527 412 A N 0.696 123.521 122.820 0.010 0.000 2.340 412 A HA 0.828 5.149 4.320 0.002 0.000 0.268 412 A C 1.842 179.484 177.584 0.095 0.000 1.100 412 A CA -0.094 51.976 52.037 0.055 0.000 0.803 412 A CB 0.171 19.211 19.000 0.067 0.000 1.043 412 A HN 0.467 nan 8.150 nan 0.000 0.488 413 A N 1.633 124.497 122.820 0.072 0.000 1.908 413 A HA -0.129 4.192 4.320 0.002 0.000 0.218 413 A C 1.794 179.437 177.584 0.097 0.000 1.181 413 A CA 1.441 53.523 52.037 0.075 0.000 0.627 413 A CB -0.310 18.722 19.000 0.054 0.000 0.818 413 A HN 0.778 nan 8.150 nan 0.000 0.445 414 R N -1.465 119.094 120.500 0.097 0.000 2.555 414 R HA 0.110 4.452 4.340 0.002 0.000 0.272 414 R C -0.550 175.824 176.300 0.123 0.000 1.089 414 R CA -0.394 55.765 56.100 0.098 0.000 1.126 414 R CB -0.337 30.009 30.300 0.077 0.000 1.250 414 R HN 0.587 nan 8.270 nan 0.000 0.551 415 Y N 1.895 122.223 120.300 0.046 0.000 2.526 415 Y HA -0.024 4.527 4.550 0.002 0.000 0.330 415 Y C 0.003 175.951 175.900 0.081 0.000 1.156 415 Y CA -0.097 58.028 58.100 0.042 0.000 1.419 415 Y CB 0.390 38.860 38.460 0.017 0.000 1.250 415 Y HN 0.010 nan 8.280 nan 0.000 0.540 416 D N 4.875 124.821 120.400 -0.757 0.000 2.362 416 D HA 0.002 4.643 4.640 0.002 0.000 0.247 416 D C 0.376 176.136 176.300 -0.900 0.000 1.050 416 D CA -0.483 53.219 54.000 -0.497 0.000 0.839 416 D CB 1.023 41.811 40.800 -0.021 0.000 1.283 416 D HN 0.772 nan 8.370 nan 0.000 0.477 417 Y N 3.981 123.941 120.300 -0.567 0.000 2.181 417 Y HA -0.313 4.238 4.550 0.002 0.000 0.284 417 Y C 1.595 177.178 175.900 -0.529 0.000 1.179 417 Y CA 2.141 59.978 58.100 -0.439 0.000 1.179 417 Y CB -0.160 38.094 38.460 -0.342 0.000 0.973 417 Y HN 0.612 nan 8.280 nan 0.000 0.519 418 H N -2.144 116.718 119.070 -0.346 0.000 2.489 418 H HA -0.123 4.435 4.556 0.002 0.000 0.293 418 H C 1.992 176.909 175.328 -0.685 0.000 1.066 418 H CA 1.565 57.230 56.048 -0.638 0.000 1.305 418 H CB -0.416 28.710 29.762 -1.061 0.000 1.386 418 H HN 0.383 nan 8.280 nan 0.000 0.551 419 c N -0.266 118.041 118.600 -0.488 0.000 2.626 419 c HA 0.217 4.789 4.570 0.002 0.000 0.266 419 c C 2.463 176.446 174.090 -0.177 0.000 1.317 419 c CA 0.645 56.781 56.329 -0.322 0.000 1.716 419 c CB -0.745 41.618 42.510 -0.244 0.000 1.819 419 c HN 0.721 nan 8.230 nan 0.000 0.578 420 G N -0.203 108.475 108.800 -0.204 0.000 3.159 420 G HA2 0.342 4.303 3.960 0.002 0.000 0.232 420 G HA3 0.342 4.303 3.960 0.002 0.000 0.232 420 G C 0.445 175.198 174.900 -0.245 0.000 1.116 420 G CA -0.091 44.960 45.100 -0.082 0.000 0.767 420 G HN 0.396 nan 8.290 nan 0.000 0.547 421 L N 0.196 121.192 121.223 -0.377 0.000 2.472 421 L HA 0.203 4.544 4.340 0.002 0.000 0.260 421 L C 1.518 178.250 176.870 -0.231 0.000 1.209 421 L CA -0.627 53.976 54.840 -0.396 0.000 0.817 421 L CB 0.677 42.392 42.059 -0.574 0.000 1.106 421 L HN 0.006 nan 8.230 nan 0.000 0.479 422 E N 0.921 121.013 120.200 -0.181 0.000 2.347 422 E HA -0.133 4.218 4.350 0.002 0.000 0.196 422 E C 0.615 177.164 176.600 -0.086 0.000 1.008 422 E CA 0.718 57.054 56.400 -0.106 0.000 0.852 422 E CB -0.133 29.522 29.700 -0.075 0.000 0.783 422 E HN 0.654 nan 8.360 nan 0.000 0.505 423 D N -0.342 119.998 120.400 -0.100 0.000 2.388 423 D HA 0.176 4.817 4.640 0.002 0.000 0.221 423 D C 0.037 176.281 176.300 -0.095 0.000 1.133 423 D CA -0.274 53.679 54.000 -0.077 0.000 0.831 423 D CB 0.078 40.858 40.800 -0.033 0.000 0.962 423 D HN -0.044 nan 8.370 nan 0.000 0.502 424 A N 0.621 123.377 122.820 -0.107 0.000 2.304 424 A HA 0.531 4.852 4.320 0.002 0.000 0.323 424 A C -0.526 177.067 177.584 0.014 0.000 1.195 424 A CA -0.800 51.195 52.037 -0.071 0.000 0.826 424 A CB 0.773 19.689 19.000 -0.140 0.000 1.184 424 A HN 0.235 nan 8.150 nan 0.000 0.496 425 L N 2.440 123.732 121.223 0.115 0.000 2.455 425 L HA 0.332 4.674 4.340 0.002 0.000 0.272 425 L C 0.109 177.169 176.870 0.317 0.000 1.174 425 L CA 1.196 56.154 54.840 0.198 0.000 0.869 425 L CB 0.051 42.243 42.059 0.222 0.000 1.130 425 L HN 0.750 nan 8.230 nan 0.000 0.474 426 K N 4.903 125.433 120.400 0.216 0.000 2.480 426 K HA 0.615 4.937 4.320 0.002 0.000 0.258 426 K C -2.426 174.246 176.600 0.119 0.000 0.990 426 K CA -1.681 54.686 56.287 0.133 0.000 0.857 426 K CB 0.946 33.464 32.500 0.030 0.000 1.384 426 K HN 0.470 nan 8.250 nan 0.000 0.446 427 P HA 0.283 nan 4.420 nan 0.000 0.278 427 P C -1.418 175.714 177.300 -0.280 0.000 1.238 427 P CA -0.513 62.548 63.100 -0.064 0.000 0.794 427 P CB 1.213 32.872 31.700 -0.067 0.000 0.955 428 A N 4.143 126.724 122.820 -0.399 0.000 2.350 428 A HA 0.733 5.054 4.320 0.002 0.000 0.324 428 A C -2.398 174.885 177.584 -0.503 0.000 1.118 428 A CA -1.672 49.841 52.037 -0.874 0.000 0.783 428 A CB 1.174 19.816 19.000 -0.597 0.000 1.236 428 A HN 0.435 nan 8.150 nan 0.000 0.457 429 P HA 0.230 nan 4.420 nan 0.000 0.302 429 P C -0.478 176.741 177.300 -0.136 0.000 1.307 429 P CA -0.348 62.614 63.100 -0.229 0.000 0.754 429 P CB 0.512 32.109 31.700 -0.171 0.000 1.298 430 E N -0.876 119.293 120.200 -0.052 0.000 2.422 430 E HA 0.215 4.566 4.350 0.002 0.000 0.260 430 E C 0.142 176.743 176.600 0.001 0.000 1.108 430 E CA 0.021 56.416 56.400 -0.008 0.000 0.943 430 E CB 0.152 29.863 29.700 0.017 0.000 0.961 430 E HN 0.465 nan 8.360 nan 0.000 0.443 431 A N 0.717 123.551 122.820 0.024 0.000 2.546 431 A HA 0.373 4.694 4.320 0.002 0.000 0.243 431 A C 1.276 178.880 177.584 0.032 0.000 1.063 431 A CA 0.853 52.908 52.037 0.030 0.000 0.757 431 A CB -0.314 18.721 19.000 0.057 0.000 0.991 431 A HN 0.738 nan 8.150 nan 0.000 0.503 432 G N 0.886 109.696 108.800 0.016 0.000 2.268 432 G HA2 -0.205 3.756 3.960 0.002 0.000 0.240 432 G HA3 -0.205 3.756 3.960 0.002 0.000 0.240 432 G C 0.323 175.303 174.900 0.134 0.000 1.010 432 G CA 0.359 45.488 45.100 0.049 0.000 0.618 432 G HN 0.867 nan 8.290 nan 0.000 0.516 433 Q N -0.304 119.565 119.800 0.116 0.000 2.306 433 Q HA 0.240 4.582 4.340 0.002 0.000 0.241 433 Q C 0.205 176.337 176.000 0.221 0.000 0.948 433 Q CA -0.675 55.226 55.803 0.163 0.000 0.886 433 Q CB 0.775 29.571 28.738 0.097 0.000 1.227 433 Q HN 0.476 nan 8.270 nan 0.000 0.457 434 W N 3.252 124.585 121.300 0.055 0.000 2.251 434 W HA 0.047 4.708 4.660 0.002 0.000 0.327 434 W C -1.005 175.616 176.519 0.170 0.000 1.361 434 W CA -0.052 57.337 57.345 0.073 0.000 1.234 434 W CB 0.385 29.833 29.460 -0.020 0.000 1.212 434 W HN 0.365 nan 8.180 nan 0.000 0.557 435 F N 7.578 127.191 119.950 -0.562 0.000 2.443 435 F HA 0.162 4.690 4.527 0.002 0.000 0.369 435 F C 0.692 176.241 175.800 -0.418 0.000 1.090 435 F CA -1.506 56.304 58.000 -0.316 0.000 1.129 435 F CB -0.171 38.701 39.000 -0.214 0.000 1.367 435 F HN 0.402 nan 8.300 nan 0.000 0.465 436 N N 2.413 121.150 118.700 0.062 0.000 2.120 436 N HA -0.161 4.580 4.740 0.002 0.000 0.188 436 N C 1.607 177.165 175.510 0.079 0.000 1.024 436 N CA 1.560 54.675 53.050 0.109 0.000 0.852 436 N CB 0.203 38.877 38.487 0.313 0.000 1.003 436 N HN 0.524 nan 8.380 nan 0.000 0.424 437 E N -0.810 119.433 120.200 0.072 0.000 2.153 437 E HA -0.199 4.152 4.350 0.002 0.000 0.194 437 E C 1.510 177.895 176.600 -0.359 0.000 0.988 437 E CA 0.683 57.035 56.400 -0.079 0.000 0.811 437 E CB -0.323 29.400 29.700 0.038 0.000 0.746 437 E HN 0.562 nan 8.360 nan 0.000 0.466 438 Y N 0.140 119.900 120.300 -0.899 0.000 2.220 438 Y HA -0.214 4.337 4.550 0.002 0.000 0.291 438 Y C 2.170 177.787 175.900 -0.471 0.000 1.129 438 Y CA 1.218 58.796 58.100 -0.870 0.000 1.161 438 Y CB -0.318 37.390 38.460 -1.253 0.000 0.997 438 Y HN -0.014 nan 8.280 nan 0.000 0.522 439 F N 0.536 120.256 119.950 -0.383 0.000 2.091 439 F HA -0.313 4.215 4.527 0.002 0.000 0.299 439 F C 2.014 177.708 175.800 -0.176 0.000 1.103 439 F CA 1.971 59.828 58.000 -0.238 0.000 1.228 439 F CB -0.735 38.193 39.000 -0.121 0.000 0.984 439 F HN 0.031 nan 8.300 nan 0.000 0.477 440 I N 0.093 120.586 120.570 -0.129 0.000 2.264 440 I HA -0.343 3.829 4.170 0.002 0.000 0.248 440 I C 2.599 178.532 176.117 -0.306 0.000 1.111 440 I CA 1.738 62.922 61.300 -0.192 0.000 1.382 440 I CB -0.731 37.242 38.000 -0.046 0.000 1.060 440 I HN 0.342 nan 8.210 nan 0.000 0.418 441 Q N 1.357 120.910 119.800 -0.411 0.000 2.030 441 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 441 Q C 2.403 178.099 176.000 -0.508 0.000 0.986 441 Q CA 1.819 57.337 55.803 -0.474 0.000 0.843 441 Q CB -0.118 28.213 28.738 -0.678 0.000 0.904 441 Q HN 0.509 nan 8.270 nan 0.000 0.420 442 L N 0.427 121.225 121.223 -0.709 0.000 2.012 442 L HA -0.245 4.096 4.340 0.002 0.000 0.210 442 L C 2.617 179.204 176.870 -0.471 0.000 1.073 442 L CA 1.023 55.364 54.840 -0.831 0.000 0.748 442 L CB -0.519 40.617 42.059 -1.538 0.000 0.891 442 L HN 0.360 nan 8.230 nan 0.000 0.431 443 L N -0.672 120.351 121.223 -0.333 0.000 2.012 443 L HA -0.218 4.123 4.340 0.002 0.000 0.210 443 L C 3.014 179.898 176.870 0.024 0.000 1.073 443 L CA 1.206 56.051 54.840 0.008 0.000 0.748 443 L CB -0.414 41.523 42.059 -0.203 0.000 0.891 443 L HN 0.301 nan 8.230 nan 0.000 0.431 444 R N 0.019 120.467 120.500 -0.087 0.000 2.120 444 R HA -0.101 4.240 4.340 0.002 0.000 0.234 444 R C 1.373 177.648 176.300 -0.042 0.000 1.123 444 R CA 0.970 57.036 56.100 -0.057 0.000 0.975 444 R CB -0.747 29.493 30.300 -0.100 0.000 0.866 444 R HN 0.459 nan 8.270 nan 0.000 0.446 445 N N 0.348 119.001 118.700 -0.079 0.000 2.230 445 N HA 0.098 4.839 4.740 0.002 0.000 0.202 445 N C -0.181 175.336 175.510 0.011 0.000 1.119 445 N CA 0.057 53.071 53.050 -0.060 0.000 0.851 445 N CB 0.487 38.898 38.487 -0.128 0.000 0.990 445 N HN 0.080 nan 8.380 nan 0.000 0.497 446 A N 1.363 124.250 122.820 0.110 0.000 2.531 446 A HA 0.187 4.508 4.320 0.002 0.000 0.236 446 A C 0.382 178.043 177.584 0.128 0.000 1.062 446 A CA 0.271 52.451 52.037 0.239 0.000 0.760 446 A CB -0.040 19.260 19.000 0.500 0.000 0.995 446 A HN 0.290 nan 8.150 nan 0.000 0.501 447 N N 1.872 120.643 118.700 0.118 0.000 2.572 447 N HA 0.392 5.133 4.740 0.002 0.000 0.287 447 N C -3.216 172.327 175.510 0.056 0.000 1.136 447 N CA -1.492 51.590 53.050 0.053 0.000 0.900 447 N CB 2.106 40.618 38.487 0.040 0.000 1.484 447 N HN 0.335 nan 8.380 nan 0.000 0.526 448 P HA 0.283 nan 4.420 nan 0.000 0.272 448 P C -2.674 174.537 177.300 -0.147 0.000 1.223 448 P CA -0.850 62.207 63.100 -0.072 0.000 0.784 448 P CB 0.032 31.667 31.700 -0.109 0.000 0.923 449 P HA 0.121 nan 4.420 nan 0.000 0.272 449 P C -1.954 175.238 177.300 -0.179 0.000 1.230 449 P CA -0.348 62.721 63.100 -0.051 0.000 0.788 449 P CB 0.854 32.558 31.700 0.006 0.000 0.949 450 F N 0.000 119.987 119.950 0.062 0.000 2.286 450 F HA 0.000 4.528 4.527 0.002 0.000 0.279 450 F CA 0.000 58.028 58.000 0.046 0.000 1.383 450 F CB 0.000 39.028 39.000 0.047 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574