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 1bvw_1_A 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 3.774 3.960 -0.310 0.000 0.244 91 G C 0.000 174.931 174.900 0.052 0.000 0.946 91 G CA 0.000 45.119 45.100 0.032 0.000 0.502 92 N N 2.206 120.950 118.700 0.073 0.000 2.438 92 N HA 0.202 4.756 4.740 -0.310 0.000 0.267 92 N C -0.623 174.969 175.510 0.136 0.000 1.222 92 N CA -1.746 51.383 53.050 0.132 0.000 0.930 92 N CB 1.884 40.448 38.487 0.128 0.000 1.083 92 N HN 0.020 nan 8.380 nan 0.000 0.476 93 P HA -0.087 nan 4.420 nan 0.000 0.225 93 P C 0.751 178.002 177.300 -0.081 0.000 1.148 93 P CA 1.062 64.171 63.100 0.014 0.000 0.779 93 P CB -0.006 31.673 31.700 -0.036 0.000 0.780 94 F N 0.210 120.193 119.950 0.054 0.000 2.710 94 F HA 0.113 4.453 4.527 -0.311 0.000 0.298 94 F C 1.431 177.237 175.800 0.010 0.000 1.137 94 F CA 0.090 58.107 58.000 0.027 0.000 1.444 94 F CB -0.316 38.690 39.000 0.010 0.000 1.111 94 F HN -0.068 nan 8.300 nan 0.000 0.580 95 E N -0.088 120.206 120.200 0.157 0.000 2.289 95 E HA 0.379 4.543 4.350 -0.310 0.000 0.278 95 E C 1.018 177.643 176.600 0.042 0.000 1.032 95 E CA 0.505 56.956 56.400 0.086 0.000 0.854 95 E CB 0.587 30.329 29.700 0.069 0.000 1.046 95 E HN 0.342 nan 8.360 nan 0.000 0.409 96 G N 2.448 111.264 108.800 0.025 0.000 2.141 96 G HA2 -0.239 3.535 3.960 -0.310 0.000 0.242 96 G HA3 -0.239 3.535 3.960 -0.310 0.000 0.242 96 G C -0.108 174.784 174.900 -0.014 0.000 0.982 96 G CA 0.228 45.330 45.100 0.003 0.000 0.662 96 G HN 0.987 nan 8.290 nan 0.000 0.527 97 V N -3.751 116.157 119.914 -0.010 0.000 3.078 97 V HA 0.850 4.784 4.120 -0.310 0.000 0.311 97 V C -0.248 175.830 176.094 -0.027 0.000 1.138 97 V CA -1.342 60.938 62.300 -0.033 0.000 1.007 97 V CB 1.780 33.586 31.823 -0.029 0.000 1.045 97 V HN 0.297 nan 8.190 nan 0.000 0.432 98 Q N 1.827 121.578 119.800 -0.081 0.000 2.230 98 Q HA 0.651 4.805 4.340 -0.310 0.000 0.248 98 Q C -1.122 174.952 176.000 0.124 0.000 0.915 98 Q CA -0.666 55.103 55.803 -0.056 0.000 0.900 98 Q CB 2.406 30.951 28.738 -0.322 0.000 1.229 98 Q HN 0.682 nan 8.270 nan 0.000 0.439 99 L N 1.715 123.044 121.223 0.176 0.000 2.276 99 L HA 0.263 4.417 4.340 -0.310 0.000 0.286 99 L C -0.164 176.909 176.870 0.339 0.000 1.061 99 L CA -0.623 54.342 54.840 0.209 0.000 0.807 99 L CB 0.581 42.718 42.059 0.130 0.000 1.177 99 L HN 0.557 nan 8.230 nan 0.000 0.429 100 W N 4.381 125.760 121.300 0.132 0.000 2.381 100 W HA 0.291 4.764 4.660 -0.311 0.000 0.321 100 W C -0.441 176.044 176.519 -0.055 0.000 1.407 100 W CA -0.753 56.569 57.345 -0.038 0.000 1.274 100 W CB 0.823 30.196 29.460 -0.144 0.000 1.310 100 W HN 0.538 nan 8.180 nan 0.000 0.551 101 A N 6.295 128.738 122.820 -0.627 0.000 2.316 101 A HA 0.214 4.348 4.320 -0.310 0.000 0.311 101 A C -0.046 177.033 177.584 -0.842 0.000 1.339 101 A CA -0.608 51.127 52.037 -0.504 0.000 0.960 101 A CB -0.222 18.578 19.000 -0.333 0.000 1.152 101 A HN 0.746 nan 8.150 nan 0.000 0.547 102 N N 2.310 120.769 118.700 -0.401 0.000 2.444 102 N HA 0.037 4.591 4.740 -0.310 0.000 0.255 102 N C 0.433 175.928 175.510 -0.026 0.000 1.255 102 N CA -0.429 52.537 53.050 -0.140 0.000 0.933 102 N CB 0.523 39.159 38.487 0.247 0.000 1.143 102 N HN 0.417 nan 8.380 nan 0.000 0.453 103 N N -0.445 118.308 118.700 0.088 0.000 2.396 103 N HA -0.133 4.421 4.740 -0.310 0.000 0.180 103 N C 0.838 176.412 175.510 0.108 0.000 1.028 103 N CA 0.584 53.675 53.050 0.069 0.000 0.893 103 N CB -0.480 38.069 38.487 0.103 0.000 0.967 103 N HN 0.653 nan 8.380 nan 0.000 0.440 104 Y N 0.342 120.693 120.300 0.085 0.000 2.133 104 Y HA -0.230 4.139 4.550 -0.302 0.000 0.287 104 Y C 2.416 178.345 175.900 0.049 0.000 1.134 104 Y CA 1.434 59.577 58.100 0.072 0.000 1.133 104 Y CB -0.559 37.976 38.460 0.125 0.000 0.987 104 Y HN 0.002 nan 8.280 nan 0.000 0.502 105 Y N 0.945 121.322 120.300 0.128 0.000 2.181 105 Y HA -0.219 4.145 4.550 -0.310 0.000 0.288 105 Y C 2.828 178.646 175.900 -0.135 0.000 1.146 105 Y CA 2.057 60.175 58.100 0.031 0.000 1.164 105 Y CB -0.474 38.107 38.460 0.202 0.000 0.982 105 Y HN 0.069 nan 8.280 nan 0.000 0.515 106 R N -0.515 120.003 120.500 0.029 0.000 2.094 106 R HA -0.226 3.928 4.340 -0.310 0.000 0.239 106 R C 2.663 178.870 176.300 -0.155 0.000 1.137 106 R CA 1.865 57.943 56.100 -0.037 0.000 0.943 106 R CB -0.792 29.505 30.300 -0.005 0.000 0.850 106 R HN 0.373 nan 8.270 nan 0.000 0.433 107 S N 0.038 115.606 115.700 -0.220 0.000 2.368 107 S HA -0.170 4.114 4.470 -0.310 0.000 0.225 107 S C 1.624 175.919 174.600 -0.509 0.000 1.030 107 S CA 1.620 59.648 58.200 -0.288 0.000 0.999 107 S CB -0.145 62.894 63.200 -0.269 0.000 0.844 107 S HN 0.464 nan 8.310 nan 0.000 0.459 108 E N 0.019 119.744 120.200 -0.792 0.000 2.058 108 E HA -0.115 4.049 4.350 -0.310 0.000 0.194 108 E C 2.173 177.929 176.600 -1.407 0.000 0.997 108 E CA 1.600 57.246 56.400 -1.256 0.000 0.801 108 E CB -0.247 28.449 29.700 -1.673 0.000 0.746 108 E HN 0.414 nan 8.360 nan 0.000 0.450 109 V N 1.179 120.367 119.914 -1.210 0.000 2.270 109 V HA -0.249 3.685 4.120 -0.310 0.000 0.245 109 V C 2.199 177.907 176.094 -0.644 0.000 1.043 109 V CA 1.818 63.531 62.300 -0.980 0.000 1.014 109 V CB -0.663 30.723 31.823 -0.728 0.000 0.645 109 V HN 0.350 nan 8.190 nan 0.000 0.447 110 H N 0.126 118.957 119.070 -0.398 0.000 2.353 110 H HA -0.106 4.263 4.556 -0.311 0.000 0.300 110 H C 2.428 177.610 175.328 -0.243 0.000 1.090 110 H CA 2.146 58.042 56.048 -0.253 0.000 1.327 110 H CB -0.178 29.468 29.762 -0.193 0.000 1.383 110 H HN 0.427 nan 8.280 nan 0.000 0.508 111 T N 0.592 115.025 114.554 -0.202 0.000 3.031 111 T HA 0.098 4.262 4.350 -0.310 0.000 0.254 111 T C 2.352 176.919 174.700 -0.222 0.000 1.060 111 T CA 0.274 62.262 62.100 -0.187 0.000 1.135 111 T CB 0.227 68.978 68.868 -0.194 0.000 0.896 111 T HN 0.127 nan 8.240 nan 0.000 0.472 112 L N 0.175 121.171 121.223 -0.379 0.000 2.286 112 L HA 0.360 4.514 4.340 -0.310 0.000 0.203 112 L C 2.880 179.662 176.870 -0.146 0.000 1.068 112 L CA 0.649 55.311 54.840 -0.297 0.000 0.811 112 L CB -0.493 41.253 42.059 -0.521 0.000 0.989 112 L HN 0.176 nan 8.230 nan 0.000 0.467 113 A N 0.584 123.260 122.820 -0.240 0.000 1.850 113 A HA 0.006 4.140 4.320 -0.310 0.000 0.212 113 A C 2.179 179.768 177.584 0.009 0.000 1.208 113 A CA 0.709 52.731 52.037 -0.024 0.000 0.609 113 A CB -0.563 18.296 19.000 -0.236 0.000 0.860 113 A HN 0.198 nan 8.150 nan 0.000 0.448 114 I N 0.452 120.974 120.570 -0.080 0.000 2.151 114 I HA -0.202 3.782 4.170 -0.310 0.000 0.243 114 I C -0.630 175.490 176.117 0.005 0.000 1.080 114 I CA 1.640 62.924 61.300 -0.028 0.000 1.339 114 I CB -1.204 36.742 38.000 -0.089 0.000 1.039 114 I HN 0.212 nan 8.210 nan 0.000 0.409 115 P HA -0.198 nan 4.420 nan 0.000 0.217 115 P C 1.159 178.474 177.300 0.025 0.000 1.148 115 P CA 1.353 64.456 63.100 0.006 0.000 0.834 115 P CB -0.089 31.606 31.700 -0.008 0.000 0.783 116 Q N -1.215 118.610 119.800 0.042 0.000 2.403 116 Q HA 0.134 4.288 4.340 -0.310 0.000 0.203 116 Q C 0.700 176.739 176.000 0.066 0.000 0.932 116 Q CA 0.259 56.097 55.803 0.058 0.000 0.945 116 Q CB 0.045 28.831 28.738 0.081 0.000 1.045 116 Q HN 0.390 nan 8.270 nan 0.000 0.511 117 I N 1.880 122.491 120.570 0.068 0.000 2.325 117 I HA 0.025 4.009 4.170 -0.310 0.000 0.291 117 I C 1.529 177.675 176.117 0.049 0.000 1.019 117 I CA -0.123 61.219 61.300 0.070 0.000 1.302 117 I CB 1.582 39.638 38.000 0.094 0.000 1.401 117 I HN 0.015 nan 8.210 nan 0.000 0.485 118 T N 0.426 115.005 114.554 0.041 0.000 2.939 118 T HA -0.031 4.133 4.350 -0.310 0.000 0.254 118 T C 0.830 175.549 174.700 0.030 0.000 1.041 118 T CA 0.069 62.188 62.100 0.032 0.000 1.142 118 T CB -0.052 68.832 68.868 0.026 0.000 0.874 118 T HN 0.468 nan 8.240 nan 0.000 0.452 119 D N 3.737 124.155 120.400 0.031 0.000 2.472 119 D HA 0.083 4.537 4.640 -0.310 0.000 0.248 119 D C -1.292 175.028 176.300 0.033 0.000 1.174 119 D CA -1.804 52.213 54.000 0.029 0.000 0.883 119 D CB 1.603 42.420 40.800 0.027 0.000 1.149 119 D HN 0.109 nan 8.370 nan 0.000 0.488 120 P HA -0.133 nan 4.420 nan 0.000 0.217 120 P C 0.944 178.267 177.300 0.037 0.000 1.150 120 P CA 1.188 64.307 63.100 0.032 0.000 0.832 120 P CB 0.133 31.849 31.700 0.027 0.000 0.787 121 A N 0.025 122.867 122.820 0.037 0.000 1.898 121 A HA -0.119 4.015 4.320 -0.310 0.000 0.216 121 A C 2.391 180.007 177.584 0.053 0.000 1.181 121 A CA 1.281 53.344 52.037 0.045 0.000 0.620 121 A CB -1.594 17.430 19.000 0.041 0.000 0.819 121 A HN 0.109 nan 8.150 nan 0.000 0.442 122 L N -1.138 120.114 121.223 0.048 0.000 2.083 122 L HA -0.175 3.979 4.340 -0.310 0.000 0.209 122 L C 2.900 179.806 176.870 0.061 0.000 1.083 122 L CA 1.187 56.059 54.840 0.053 0.000 0.752 122 L CB -0.464 41.623 42.059 0.046 0.000 0.899 122 L HN 0.389 nan 8.230 nan 0.000 0.433 123 R N -0.144 120.389 120.500 0.055 0.000 2.066 123 R HA -0.129 4.025 4.340 -0.310 0.000 0.232 123 R C 2.423 178.746 176.300 0.038 0.000 1.131 123 R CA 1.389 57.518 56.100 0.049 0.000 0.955 123 R CB -0.452 29.872 30.300 0.040 0.000 0.851 123 R HN 0.330 nan 8.270 nan 0.000 0.432 124 A N 1.129 123.975 122.820 0.044 0.000 1.933 124 A HA -0.125 4.009 4.320 -0.310 0.000 0.218 124 A C 2.316 179.929 177.584 0.047 0.000 1.175 124 A CA 1.770 53.835 52.037 0.046 0.000 0.628 124 A CB -0.502 18.530 19.000 0.054 0.000 0.814 124 A HN 0.420 nan 8.150 nan 0.000 0.444 125 A N -0.356 122.498 122.820 0.057 0.000 1.929 125 A HA 0.269 4.403 4.320 -0.310 0.000 0.216 125 A C 2.454 179.990 177.584 -0.080 0.000 1.176 125 A CA 1.705 53.772 52.037 0.050 0.000 0.628 125 A CB -0.851 18.221 19.000 0.120 0.000 0.816 125 A HN 0.985 nan 8.150 nan 0.000 0.444 126 A N -0.759 122.061 122.820 -0.001 0.000 1.902 126 A HA -0.099 4.035 4.320 -0.310 0.000 0.217 126 A C 2.450 180.004 177.584 -0.051 0.000 1.181 126 A CA 2.051 54.133 52.037 0.075 0.000 0.623 126 A CB -0.930 18.194 19.000 0.207 0.000 0.818 126 A HN 0.510 nan 8.150 nan 0.000 0.443 127 S N -0.496 115.157 115.700 -0.079 0.000 2.370 127 S HA -0.072 4.212 4.470 -0.310 0.000 0.226 127 S C 2.154 176.730 174.600 -0.041 0.000 1.033 127 S CA 1.603 59.752 58.200 -0.085 0.000 1.011 127 S CB -0.430 62.783 63.200 0.022 0.000 0.852 127 S HN 0.795 nan 8.310 nan 0.000 0.457 128 A N 0.595 123.383 122.820 -0.053 0.000 1.898 128 A HA 0.022 4.156 4.320 -0.310 0.000 0.216 128 A C 2.275 179.755 177.584 -0.173 0.000 1.181 128 A CA 1.589 53.602 52.037 -0.039 0.000 0.620 128 A CB -0.910 18.143 19.000 0.089 0.000 0.819 128 A HN 0.438 nan 8.150 nan 0.000 0.442 129 V N 0.066 119.713 119.914 -0.445 0.000 2.490 129 V HA -0.250 3.684 4.120 -0.310 0.000 0.250 129 V C 2.966 179.056 176.094 -0.008 0.000 1.061 129 V CA 1.696 63.701 62.300 -0.492 0.000 1.064 129 V CB -1.203 30.266 31.823 -0.590 0.000 0.670 129 V HN 0.603 nan 8.190 nan 0.000 0.461 130 A N -0.244 122.592 122.820 0.028 0.000 2.024 130 A HA -0.174 3.960 4.320 -0.310 0.000 0.220 130 A C 2.023 179.672 177.584 0.108 0.000 1.164 130 A CA 1.509 53.605 52.037 0.100 0.000 0.643 130 A CB -0.251 18.727 19.000 -0.038 0.000 0.806 130 A HN 0.558 nan 8.150 nan 0.000 0.451 131 E N -0.288 119.923 120.200 0.019 0.000 2.479 131 E HA 0.135 4.299 4.350 -0.310 0.000 0.193 131 E C -0.184 176.362 176.600 -0.090 0.000 1.049 131 E CA -0.025 56.353 56.400 -0.037 0.000 0.870 131 E CB 0.000 29.685 29.700 -0.025 0.000 0.944 131 E HN 0.311 nan 8.360 nan 0.000 0.492 132 V N 5.131 124.965 119.914 -0.133 0.000 2.455 132 V HA 0.099 4.033 4.120 -0.310 0.000 0.273 132 V C -2.068 173.856 176.094 -0.283 0.000 1.045 132 V CA -1.339 60.769 62.300 -0.321 0.000 0.976 132 V CB 0.797 32.209 31.823 -0.684 0.000 0.993 132 V HN 0.009 nan 8.190 nan 0.000 0.475 133 P HA 0.201 nan 4.420 nan 0.000 0.280 133 P C -0.431 176.845 177.300 -0.041 0.000 1.300 133 P CA 0.000 63.029 63.100 -0.120 0.000 0.785 133 P CB 0.776 32.443 31.700 -0.055 0.000 0.874 134 S N 3.172 118.896 115.700 0.040 0.000 2.664 134 S HA 0.595 4.879 4.470 -0.310 0.000 0.304 134 S C 0.001 174.776 174.600 0.292 0.000 1.099 134 S CA -0.721 57.631 58.200 0.254 0.000 1.003 134 S CB 0.602 63.955 63.200 0.254 0.000 1.092 134 S HN 0.096 nan 8.310 nan 0.000 0.525 135 F N 1.306 121.401 119.950 0.242 0.000 2.490 135 F HA 0.291 4.625 4.527 -0.321 0.000 0.336 135 F C 1.246 177.225 175.800 0.299 0.000 1.178 135 F CA 0.246 58.364 58.000 0.196 0.000 1.301 135 F CB 0.449 39.493 39.000 0.073 0.000 1.175 135 F HN 0.540 nan 8.300 nan 0.000 0.593 136 Q N 0.725 120.757 119.800 0.387 0.000 2.342 136 Q HA 0.298 4.452 4.340 -0.310 0.000 0.267 136 Q C -1.659 174.585 176.000 0.406 0.000 1.038 136 Q CA -0.803 55.259 55.803 0.432 0.000 0.832 136 Q CB 1.972 30.865 28.738 0.258 0.000 1.323 136 Q HN 0.496 nan 8.270 nan 0.000 0.448 137 W N 2.670 124.071 121.300 0.170 0.000 2.478 137 W HA 0.402 4.880 4.660 -0.304 0.000 0.318 137 W C -0.534 176.079 176.519 0.157 0.000 1.062 137 W CA -0.536 56.918 57.345 0.181 0.000 1.210 137 W CB 0.784 30.354 29.460 0.182 0.000 1.325 137 W HN 0.435 nan 8.180 nan 0.000 0.496 138 L N 4.713 126.140 121.223 0.341 0.000 2.512 138 L HA 0.135 4.289 4.340 -0.310 0.000 0.247 138 L C 0.932 178.021 176.870 0.365 0.000 1.204 138 L CA -0.141 54.881 54.840 0.303 0.000 1.153 138 L CB -0.249 41.957 42.059 0.245 0.000 1.415 138 L HN 0.486 nan 8.230 nan 0.000 0.406 139 D N 0.163 120.763 120.400 0.334 0.000 2.339 139 D HA 0.012 4.466 4.640 -0.310 0.000 0.217 139 D C 0.599 176.885 176.300 -0.024 0.000 1.050 139 D CA -0.052 54.092 54.000 0.241 0.000 0.856 139 D CB 0.563 41.602 40.800 0.398 0.000 0.922 139 D HN 0.296 nan 8.370 nan 0.000 0.518 140 R N -0.417 120.077 120.500 -0.011 0.000 2.698 140 R HA 0.232 4.386 4.340 -0.310 0.000 0.275 140 R C 0.249 176.517 176.300 -0.054 0.000 1.001 140 R CA -0.680 55.335 56.100 -0.142 0.000 0.896 140 R CB 1.173 31.421 30.300 -0.087 0.000 1.218 140 R HN -0.245 nan 8.270 nan 0.000 0.462 141 N N 0.725 119.324 118.700 -0.169 0.000 2.137 141 N HA -0.168 4.387 4.740 -0.310 0.000 0.190 141 N C 1.385 176.991 175.510 0.160 0.000 1.017 141 N CA 1.399 54.511 53.050 0.103 0.000 0.859 141 N CB 0.103 38.695 38.487 0.175 0.000 1.002 141 N HN 0.343 nan 8.380 nan 0.000 0.428 142 V N 0.405 120.367 119.914 0.081 0.000 2.720 142 V HA -0.182 3.752 4.120 -0.310 0.000 0.256 142 V C 2.014 178.155 176.094 0.078 0.000 1.082 142 V CA 2.285 64.633 62.300 0.079 0.000 1.101 142 V CB -1.127 30.725 31.823 0.049 0.000 0.693 142 V HN 0.735 nan 8.190 nan 0.000 0.479 143 T N -3.311 111.295 114.554 0.086 0.000 2.995 143 T HA -0.103 4.061 4.350 -0.310 0.000 0.269 143 T C 1.743 176.489 174.700 0.076 0.000 1.091 143 T CA 1.430 63.577 62.100 0.078 0.000 1.128 143 T CB -0.237 68.692 68.868 0.102 0.000 0.891 143 T HN 0.303 nan 8.240 nan 0.000 0.492 144 V N 2.308 122.281 119.914 0.098 0.000 2.261 144 V HA -0.109 3.825 4.120 -0.310 0.000 0.246 144 V C 2.205 178.324 176.094 0.042 0.000 1.047 144 V CA 2.000 64.331 62.300 0.053 0.000 1.015 144 V CB -0.484 31.373 31.823 0.056 0.000 0.642 144 V HN 0.470 nan 8.190 nan 0.000 0.446 145 D N -0.704 119.731 120.400 0.060 0.000 2.328 145 D HA 0.047 4.501 4.640 -0.310 0.000 0.226 145 D C 1.576 177.904 176.300 0.046 0.000 1.066 145 D CA 1.005 55.038 54.000 0.054 0.000 0.861 145 D CB 0.430 41.266 40.800 0.060 0.000 0.912 145 D HN 0.708 nan 8.370 nan 0.000 0.521 146 T N -2.692 111.886 114.554 0.040 0.000 3.257 146 T HA 0.094 4.258 4.350 -0.310 0.000 0.176 146 T C 1.875 176.585 174.700 0.017 0.000 0.892 146 T CA -0.340 61.779 62.100 0.032 0.000 1.147 146 T CB -0.293 68.597 68.868 0.035 0.000 1.840 146 T HN -0.005 nan 8.240 nan 0.000 0.375 147 L N 0.898 122.130 121.223 0.015 0.000 2.021 147 L HA -0.065 4.089 4.340 -0.310 0.000 0.215 147 L C 2.601 179.462 176.870 -0.015 0.000 1.074 147 L CA 1.936 56.780 54.840 0.007 0.000 0.760 147 L CB -0.573 41.493 42.059 0.012 0.000 0.889 147 L HN 0.403 nan 8.230 nan 0.000 0.433 148 L N -0.673 120.541 121.223 -0.016 0.000 1.989 148 L HA -0.197 3.957 4.340 -0.310 0.000 0.211 148 L C 2.347 179.134 176.870 -0.139 0.000 1.071 148 L CA 1.979 56.782 54.840 -0.062 0.000 0.749 148 L CB -0.630 41.404 42.059 -0.043 0.000 0.890 148 L HN 0.099 nan 8.230 nan 0.000 0.431 149 V N -0.444 119.418 119.914 -0.087 0.000 2.343 149 V HA -0.345 3.589 4.120 -0.310 0.000 0.247 149 V C 2.585 178.576 176.094 -0.171 0.000 1.051 149 V CA 2.068 64.306 62.300 -0.104 0.000 1.036 149 V CB -0.699 31.148 31.823 0.041 0.000 0.654 149 V HN 0.655 nan 8.190 nan 0.000 0.451 150 Q N -0.327 119.419 119.800 -0.090 0.000 2.050 150 Q HA -0.211 3.943 4.340 -0.310 0.000 0.202 150 Q C 2.291 178.204 176.000 -0.144 0.000 0.980 150 Q CA 2.407 58.167 55.803 -0.072 0.000 0.840 150 Q CB -0.235 28.501 28.738 -0.004 0.000 0.898 150 Q HN 0.653 nan 8.270 nan 0.000 0.424 151 T N 1.290 115.752 114.554 -0.154 0.000 2.684 151 T HA -0.146 4.018 4.350 -0.310 0.000 0.267 151 T C 1.763 176.178 174.700 -0.474 0.000 1.036 151 T CA 1.426 63.392 62.100 -0.223 0.000 1.148 151 T CB -0.246 68.550 68.868 -0.120 0.000 0.863 151 T HN 0.248 nan 8.240 nan 0.000 0.436 152 L N 0.777 121.650 121.223 -0.582 0.000 2.083 152 L HA -0.087 4.068 4.340 -0.310 0.000 0.209 152 L C 2.873 179.243 176.870 -0.833 0.000 1.083 152 L CA 1.041 55.349 54.840 -0.887 0.000 0.752 152 L CB -0.609 40.605 42.059 -1.409 0.000 0.899 152 L HN 0.284 nan 8.230 nan 0.000 0.433 153 S N -0.102 115.227 115.700 -0.620 0.000 2.356 153 S HA -0.208 4.076 4.470 -0.310 0.000 0.223 153 S C 1.852 176.332 174.600 -0.200 0.000 1.032 153 S CA 1.481 59.581 58.200 -0.166 0.000 1.005 153 S CB -0.089 63.099 63.200 -0.021 0.000 0.867 153 S HN 0.440 nan 8.310 nan 0.000 0.449 154 E N 0.315 120.335 120.200 -0.301 0.000 2.077 154 E HA -0.088 4.076 4.350 -0.310 0.000 0.193 154 E C 2.061 178.253 176.600 -0.679 0.000 0.989 154 E CA 1.422 57.614 56.400 -0.346 0.000 0.800 154 E CB -0.235 29.342 29.700 -0.205 0.000 0.746 154 E HN 0.582 nan 8.360 nan 0.000 0.452 155 I N 0.749 120.741 120.570 -0.964 0.000 2.252 155 I HA -0.257 3.727 4.170 -0.310 0.000 0.245 155 I C 2.747 178.646 176.117 -0.364 0.000 1.102 155 I CA 0.906 61.645 61.300 -0.935 0.000 1.385 155 I CB -0.261 37.258 38.000 -0.802 0.000 1.064 155 I HN 0.042 nan 8.210 nan 0.000 0.414 156 R N 1.435 121.799 120.500 -0.226 0.000 2.083 156 R HA -0.267 3.887 4.340 -0.310 0.000 0.237 156 R C 2.260 178.538 176.300 -0.038 0.000 1.137 156 R CA 2.222 58.292 56.100 -0.050 0.000 0.951 156 R CB -0.325 30.026 30.300 0.085 0.000 0.851 156 R HN 0.453 nan 8.270 nan 0.000 0.434 157 E N -0.046 120.117 120.200 -0.060 0.000 2.085 157 E HA -0.214 3.950 4.350 -0.310 0.000 0.194 157 E C 1.785 178.391 176.600 0.011 0.000 0.994 157 E CA 1.388 57.777 56.400 -0.018 0.000 0.801 157 E CB -0.202 29.486 29.700 -0.020 0.000 0.743 157 E HN 0.480 nan 8.360 nan 0.000 0.453 158 A N 1.142 123.959 122.820 -0.005 0.000 1.898 158 A HA -0.192 3.943 4.320 -0.310 0.000 0.216 158 A C 1.981 179.668 177.584 0.171 0.000 1.181 158 A CA 1.616 53.730 52.037 0.128 0.000 0.620 158 A CB -0.608 18.510 19.000 0.197 0.000 0.819 158 A HN 0.289 nan 8.150 nan 0.000 0.442 159 N N -0.058 118.716 118.700 0.124 0.000 2.142 159 N HA -0.135 4.419 4.740 -0.310 0.000 0.186 159 N C 1.838 177.383 175.510 0.058 0.000 1.023 159 N CA 1.497 54.609 53.050 0.103 0.000 0.852 159 N CB -0.461 38.064 38.487 0.063 0.000 0.998 159 N HN 0.654 nan 8.380 nan 0.000 0.424 160 Q N -0.145 119.678 119.800 0.039 0.000 2.291 160 Q HA 0.118 4.272 4.340 -0.310 0.000 0.205 160 Q C 1.454 177.474 176.000 0.032 0.000 0.970 160 Q CA 0.989 56.807 55.803 0.025 0.000 0.876 160 Q CB 0.017 28.764 28.738 0.015 0.000 0.935 160 Q HN 0.354 nan 8.270 nan 0.000 0.455 161 A N -0.168 122.682 122.820 0.049 0.000 2.238 161 A HA 0.266 4.400 4.320 -0.310 0.000 0.208 161 A C 1.363 178.980 177.584 0.055 0.000 1.177 161 A CA 0.881 52.950 52.037 0.053 0.000 0.804 161 A CB -0.069 18.971 19.000 0.067 0.000 0.823 161 A HN 0.435 nan 8.150 nan 0.000 0.482 162 G N -2.228 106.605 108.800 0.055 0.000 2.159 162 G HA2 0.203 3.977 3.960 -0.310 0.000 0.170 162 G HA3 0.203 3.977 3.960 -0.310 0.000 0.170 162 G C 0.361 175.287 174.900 0.043 0.000 1.007 162 G CA -0.012 45.112 45.100 0.041 0.000 0.672 162 G HN 1.503 nan 8.290 nan 0.000 0.507 163 A N -0.069 122.797 122.820 0.077 0.000 2.565 163 A HA 0.476 4.610 4.320 -0.310 0.000 0.237 163 A C 0.435 177.986 177.584 -0.054 0.000 1.053 163 A CA 1.381 53.439 52.037 0.034 0.000 0.755 163 A CB 0.230 19.278 19.000 0.080 0.000 0.980 163 A HN 1.444 nan 8.150 nan 0.000 0.506 164 N N 1.930 120.573 118.700 -0.096 0.000 2.519 164 N HA 0.537 5.091 4.740 -0.310 0.000 0.291 164 N C -3.004 172.439 175.510 -0.111 0.000 1.107 164 N CA -1.253 51.744 53.050 -0.088 0.000 0.904 164 N CB 1.534 39.996 38.487 -0.042 0.000 1.500 164 N HN 0.359 nan 8.380 nan 0.000 0.510 165 P HA 0.156 nan 4.420 nan 0.000 0.273 165 P C -0.532 176.653 177.300 -0.192 0.000 1.250 165 P CA -0.340 62.687 63.100 -0.121 0.000 0.793 165 P CB 0.345 31.988 31.700 -0.096 0.000 1.011 166 Q N -0.317 119.410 119.800 -0.121 0.000 2.474 166 Q HA 0.108 4.262 4.340 -0.310 0.000 0.256 166 Q C -0.983 174.945 176.000 -0.120 0.000 1.048 166 Q CA -0.008 55.738 55.803 -0.095 0.000 0.922 166 Q CB 0.001 28.727 28.738 -0.020 0.000 1.288 166 Q HN 0.306 nan 8.270 nan 0.000 0.484 167 Y N 0.019 120.345 120.300 0.044 0.000 2.301 167 Y HA 0.533 4.896 4.550 -0.311 0.000 0.325 167 Y C 0.202 176.103 175.900 0.002 0.000 1.203 167 Y CA -0.062 58.083 58.100 0.075 0.000 1.255 167 Y CB 1.677 40.246 38.460 0.182 0.000 1.232 167 Y HN 0.811 nan 8.280 nan 0.000 0.501 168 A N 1.456 124.384 122.820 0.181 0.000 2.380 168 A HA 0.886 5.020 4.320 -0.310 0.000 0.315 168 A C -1.018 176.569 177.584 0.006 0.000 1.101 168 A CA -0.598 51.455 52.037 0.026 0.000 0.771 168 A CB 0.810 19.767 19.000 -0.072 0.000 1.287 168 A HN 0.817 nan 8.150 nan 0.000 0.436 169 A N 0.733 123.502 122.820 -0.085 0.000 2.304 169 A HA 0.668 4.802 4.320 -0.310 0.000 0.301 169 A C -0.311 177.138 177.584 -0.225 0.000 1.132 169 A CA -0.405 51.560 52.037 -0.121 0.000 0.819 169 A CB 0.489 19.398 19.000 -0.151 0.000 1.094 169 A HN 0.784 nan 8.150 nan 0.000 0.492 170 Q N 1.307 120.913 119.800 -0.324 0.000 2.320 170 Q HA 0.540 4.694 4.340 -0.310 0.000 0.268 170 Q C -1.359 174.364 176.000 -0.461 0.000 1.023 170 Q CA -0.334 54.994 55.803 -0.792 0.000 0.744 170 Q CB 1.966 29.805 28.738 -1.498 0.000 1.246 170 Q HN 0.583 nan 8.270 nan 0.000 0.462 171 I N 2.313 122.821 120.570 -0.103 0.000 2.647 171 I HA 0.443 4.427 4.170 -0.310 0.000 0.295 171 I C -0.453 175.784 176.117 0.200 0.000 1.078 171 I CA -0.947 60.413 61.300 0.099 0.000 1.048 171 I CB 2.242 40.253 38.000 0.018 0.000 1.239 171 I HN 0.299 nan 8.210 nan 0.000 0.421 172 V N 5.733 125.653 119.914 0.009 0.000 2.398 172 V HA 0.386 4.320 4.120 -0.310 0.000 0.286 172 V C 0.076 176.156 176.094 -0.024 0.000 1.026 172 V CA -0.814 61.351 62.300 -0.226 0.000 0.868 172 V CB 1.961 33.180 31.823 -1.006 0.000 0.982 172 V HN 0.409 nan 8.190 nan 0.000 0.443 173 V N 5.772 125.722 119.914 0.060 0.000 2.368 173 V HA 0.289 4.223 4.120 -0.310 0.000 0.266 173 V C -0.653 175.655 176.094 0.357 0.000 1.045 173 V CA -0.283 62.153 62.300 0.228 0.000 0.899 173 V CB 0.514 32.456 31.823 0.200 0.000 1.006 173 V HN 0.805 nan 8.190 nan 0.000 0.470 174 Y N 4.195 124.655 120.300 0.267 0.000 2.516 174 Y HA 0.478 4.832 4.550 -0.326 0.000 0.329 174 Y C -0.185 175.807 175.900 0.154 0.000 1.095 174 Y CA -1.236 56.987 58.100 0.206 0.000 1.213 174 Y CB 0.951 39.560 38.460 0.247 0.000 1.109 174 Y HN 0.660 nan 8.280 nan 0.000 0.630 175 D N 2.819 123.279 120.400 0.100 0.000 2.740 175 D HA 0.196 4.650 4.640 -0.310 0.000 0.305 175 D C -0.355 175.956 176.300 0.017 0.000 1.583 175 D CA 0.128 54.012 54.000 -0.193 0.000 0.790 175 D CB 0.277 40.684 40.800 -0.656 0.000 1.187 175 D HN 0.442 nan 8.370 nan 0.000 0.447 176 L N 2.032 123.200 121.223 -0.092 0.000 2.506 176 L HA 0.180 4.334 4.340 -0.310 0.000 0.281 176 L C -1.687 175.131 176.870 -0.087 0.000 1.228 176 L CA -0.840 53.779 54.840 -0.368 0.000 0.850 176 L CB 0.210 41.961 42.059 -0.512 0.000 1.110 176 L HN 0.012 nan 8.230 nan 0.000 0.496 177 P HA 0.022 nan 4.420 nan 0.000 0.271 177 P C -0.695 176.694 177.300 0.149 0.000 1.218 177 P CA -0.103 63.084 63.100 0.146 0.000 0.780 177 P CB 0.684 32.466 31.700 0.137 0.000 0.901 178 D N -1.085 119.396 120.400 0.135 0.000 2.699 178 D HA -0.179 4.275 4.640 -0.310 0.000 0.239 178 D C 0.428 176.855 176.300 0.212 0.000 1.136 178 D CA 0.942 55.025 54.000 0.139 0.000 0.668 178 D CB -1.223 39.644 40.800 0.111 0.000 1.060 178 D HN 0.466 nan 8.370 nan 0.000 0.429 179 R N 0.737 121.304 120.500 0.112 0.000 2.694 179 R HA 0.096 4.250 4.340 -0.310 0.000 0.268 179 R C 0.176 176.553 176.300 0.128 0.000 1.061 179 R CA 0.082 56.220 56.100 0.064 0.000 1.133 179 R CB 0.475 30.700 30.300 -0.125 0.000 1.020 179 R HN 0.129 nan 8.270 nan 0.000 0.475 180 D N 1.707 122.210 120.400 0.172 0.000 2.735 180 D HA -0.197 4.257 4.640 -0.310 0.000 0.235 180 D C 1.351 177.757 176.300 0.176 0.000 1.175 180 D CA 0.929 55.034 54.000 0.174 0.000 0.683 180 D CB -1.517 39.337 40.800 0.090 0.000 1.008 180 D HN 0.760 nan 8.370 nan 0.000 0.416 181 c N -0.813 117.937 118.600 0.250 0.000 2.403 181 c HA 0.035 4.419 4.570 -0.310 0.000 0.277 181 c C 2.434 176.590 174.090 0.110 0.000 1.248 181 c CA 1.076 57.494 56.329 0.149 0.000 1.762 181 c CB -0.858 41.691 42.510 0.066 0.000 2.014 181 c HN 0.623 nan 8.230 nan 0.000 0.486 182 A N 0.595 123.490 122.820 0.126 0.000 2.308 182 A HA 0.680 4.814 4.320 -0.310 0.000 0.217 182 A C 1.295 178.937 177.584 0.097 0.000 1.216 182 A CA 0.632 52.727 52.037 0.098 0.000 0.864 182 A CB -0.668 18.390 19.000 0.096 0.000 0.902 182 A HN 0.927 nan 8.150 nan 0.000 0.499 183 A N -0.861 122.015 122.820 0.094 0.000 2.332 183 A HA 0.588 4.722 4.320 -0.310 0.000 0.258 183 A C 1.519 179.196 177.584 0.155 0.000 1.087 183 A CA 0.240 52.343 52.037 0.109 0.000 0.802 183 A CB 0.203 19.237 19.000 0.056 0.000 1.042 183 A HN 1.024 nan 8.150 nan 0.000 0.489 184 A N 0.730 123.683 122.820 0.221 0.000 1.968 184 A HA 0.436 4.570 4.320 -0.310 0.000 0.217 184 A C 1.193 178.868 177.584 0.151 0.000 1.169 184 A CA 1.786 53.957 52.037 0.225 0.000 0.638 184 A CB -0.415 18.779 19.000 0.324 0.000 0.812 184 A HN 2.082 nan 8.150 nan 0.000 0.446 185 A N -1.599 121.299 122.820 0.129 0.000 2.498 185 A HA 0.690 4.824 4.320 -0.310 0.000 0.298 185 A C -0.413 177.216 177.584 0.075 0.000 1.075 185 A CA 0.133 52.225 52.037 0.092 0.000 0.714 185 A CB 1.298 20.340 19.000 0.071 0.000 1.299 185 A HN 0.707 nan 8.150 nan 0.000 0.407 186 S N 0.003 115.733 115.700 0.050 0.000 2.540 186 S HA 0.464 4.748 4.470 -0.310 0.000 0.275 186 S C -0.578 174.019 174.600 -0.004 0.000 1.123 186 S CA -0.682 57.531 58.200 0.022 0.000 0.907 186 S CB 1.066 64.276 63.200 0.017 0.000 1.081 186 S HN 0.589 nan 8.310 nan 0.000 0.476 187 N N 2.228 120.907 118.700 -0.034 0.000 2.268 187 N HA 0.178 4.732 4.740 -0.310 0.000 0.204 187 N C 0.704 176.134 175.510 -0.132 0.000 1.124 187 N CA 0.128 53.143 53.050 -0.059 0.000 0.838 187 N CB 0.413 38.875 38.487 -0.041 0.000 0.994 187 N HN 0.706 nan 8.380 nan 0.000 0.489 188 G N 1.193 109.898 108.800 -0.158 0.000 2.491 188 G HA2 0.007 3.781 3.960 -0.310 0.000 0.238 188 G HA3 0.007 3.781 3.960 -0.310 0.000 0.238 188 G C 0.938 175.716 174.900 -0.204 0.000 1.277 188 G CA -0.254 44.706 45.100 -0.233 0.000 0.851 188 G HN 0.350 nan 8.290 nan 0.000 0.573 189 E N 0.328 120.318 120.200 -0.349 0.000 2.415 189 E HA 0.036 4.200 4.350 -0.310 0.000 0.197 189 E C -0.442 176.067 176.600 -0.152 0.000 1.007 189 E CA -0.111 56.092 56.400 -0.328 0.000 0.890 189 E CB 0.345 29.714 29.700 -0.552 0.000 0.891 189 E HN 0.452 nan 8.360 nan 0.000 0.496 190 W N 0.935 122.208 121.300 -0.044 0.000 2.639 190 W HA 0.691 5.113 4.660 -0.396 0.000 0.347 190 W C -0.373 176.136 176.519 -0.016 0.000 1.067 190 W CA -1.507 55.823 57.345 -0.026 0.000 1.218 190 W CB 1.541 30.985 29.460 -0.026 0.000 1.393 190 W HN -0.058 nan 8.180 nan 0.000 0.557 191 A N 2.430 125.394 122.820 0.239 0.000 2.386 191 A HA 0.558 4.692 4.320 -0.310 0.000 0.311 191 A C 0.641 178.276 177.584 0.084 0.000 1.068 191 A CA -0.604 51.510 52.037 0.128 0.000 0.743 191 A CB 1.091 20.145 19.000 0.090 0.000 1.258 191 A HN 0.625 nan 8.150 nan 0.000 0.429 192 I N 1.425 122.032 120.570 0.061 0.000 2.208 192 I HA -0.302 3.682 4.170 -0.310 0.000 0.245 192 I C 2.567 178.690 176.117 0.010 0.000 1.097 192 I CA 1.973 63.290 61.300 0.027 0.000 1.363 192 I CB -0.129 37.882 38.000 0.019 0.000 1.051 192 I HN 0.744 nan 8.210 nan 0.000 0.413 193 A N -0.111 122.718 122.820 0.016 0.000 2.206 193 A HA -0.083 4.051 4.320 -0.310 0.000 0.211 193 A C 1.232 178.820 177.584 0.007 0.000 1.158 193 A CA 0.933 52.975 52.037 0.008 0.000 0.761 193 A CB -0.447 18.559 19.000 0.011 0.000 0.801 193 A HN 0.419 nan 8.150 nan 0.000 0.473 194 N N 0.068 118.775 118.700 0.012 0.000 2.696 194 N HA 0.119 4.673 4.740 -0.310 0.000 0.308 194 N C -0.117 175.377 175.510 -0.027 0.000 1.915 194 N CA -0.205 52.848 53.050 0.006 0.000 0.906 194 N CB -0.577 37.931 38.487 0.034 0.000 1.284 194 N HN 0.186 nan 8.380 nan 0.000 0.488 195 N N -0.957 117.712 118.700 -0.052 0.000 2.782 195 N HA -0.152 4.402 4.740 -0.310 0.000 0.251 195 N C 1.087 176.498 175.510 -0.166 0.000 1.101 195 N CA 1.046 54.034 53.050 -0.103 0.000 0.764 195 N CB -1.179 37.237 38.487 -0.118 0.000 1.122 195 N HN 0.562 nan 8.380 nan 0.000 0.561 196 G N -0.788 107.951 108.800 -0.103 0.000 2.422 196 G HA2 -0.183 3.591 3.960 -0.310 0.000 0.218 196 G HA3 -0.183 3.591 3.960 -0.310 0.000 0.218 196 G C 1.526 176.365 174.900 -0.101 0.000 1.146 196 G CA 1.120 46.163 45.100 -0.094 0.000 0.769 196 G HN 0.305 nan 8.290 nan 0.000 0.547 197 V N 1.444 121.314 119.914 -0.073 0.000 2.270 197 V HA -0.179 3.755 4.120 -0.310 0.000 0.245 197 V C 2.673 178.706 176.094 -0.103 0.000 1.043 197 V CA 1.900 64.166 62.300 -0.057 0.000 1.014 197 V CB -0.440 31.347 31.823 -0.061 0.000 0.645 197 V HN 0.311 nan 8.190 nan 0.000 0.447 198 N N 0.749 119.362 118.700 -0.145 0.000 2.166 198 N HA -0.136 4.418 4.740 -0.310 0.000 0.186 198 N C 1.640 177.006 175.510 -0.239 0.000 1.019 198 N CA 1.347 54.298 53.050 -0.165 0.000 0.856 198 N CB -0.600 37.803 38.487 -0.140 0.000 0.993 198 N HN 0.468 nan 8.380 nan 0.000 0.426 199 N N 0.330 118.783 118.700 -0.412 0.000 2.084 199 N HA -0.167 4.387 4.740 -0.310 0.000 0.190 199 N C 1.701 176.822 175.510 -0.647 0.000 1.030 199 N CA 0.740 53.313 53.050 -0.794 0.000 0.849 199 N CB -0.673 36.795 38.487 -1.698 0.000 1.012 199 N HN 0.370 nan 8.380 nan 0.000 0.423 200 Y N 1.782 121.819 120.300 -0.438 0.000 2.200 200 Y HA -0.065 4.621 4.550 0.226 0.000 0.290 200 Y C 2.050 178.020 175.900 0.117 0.000 1.137 200 Y CA 1.483 59.577 58.100 -0.009 0.000 1.163 200 Y CB 0.033 38.539 38.460 0.078 0.000 0.988 200 Y HN -0.044 nan 8.280 nan 0.000 0.518 201 K N -0.284 120.127 120.400 0.019 0.000 2.103 201 K HA -0.180 3.954 4.320 -0.310 0.000 0.207 201 K C 2.290 178.924 176.600 0.057 0.000 1.048 201 K CA 1.179 57.425 56.287 -0.068 0.000 0.930 201 K CB -0.350 31.943 32.500 -0.344 0.000 0.716 201 K HN 0.383 nan 8.250 nan 0.000 0.444 202 A N 0.729 123.548 122.820 -0.002 0.000 1.930 202 A HA -0.192 3.942 4.320 -0.310 0.000 0.217 202 A C 2.050 179.691 177.584 0.095 0.000 1.175 202 A CA 1.204 53.261 52.037 0.033 0.000 0.627 202 A CB -0.704 18.287 19.000 -0.015 0.000 0.815 202 A HN 0.476 nan 8.150 nan 0.000 0.443 203 Y N 0.597 120.875 120.300 -0.036 0.000 2.145 203 Y HA -0.216 4.110 4.550 -0.373 0.000 0.286 203 Y C 1.960 177.830 175.900 -0.050 0.000 1.145 203 Y CA 1.798 59.910 58.100 0.021 0.000 1.148 203 Y CB -0.162 38.384 38.460 0.143 0.000 0.981 203 Y HN 0.215 nan 8.280 nan 0.000 0.507 204 I N 1.265 121.782 120.570 -0.087 0.000 2.226 204 I HA -0.314 3.670 4.170 -0.310 0.000 0.245 204 I C 1.818 177.893 176.117 -0.071 0.000 1.100 204 I CA 1.415 62.623 61.300 -0.154 0.000 1.374 204 I CB -1.462 36.557 38.000 0.032 0.000 1.057 204 I HN 0.406 nan 8.210 nan 0.000 0.413 205 N N 0.779 119.498 118.700 0.032 0.000 2.120 205 N HA -0.209 4.345 4.740 -0.310 0.000 0.188 205 N C 1.969 177.473 175.510 -0.010 0.000 1.024 205 N CA 1.078 54.144 53.050 0.027 0.000 0.852 205 N CB -0.406 38.127 38.487 0.076 0.000 1.003 205 N HN 0.243 nan 8.380 nan 0.000 0.424 206 R N 1.256 121.748 120.500 -0.014 0.000 2.075 206 R HA 0.156 4.310 4.340 -0.310 0.000 0.232 206 R C 2.096 178.368 176.300 -0.047 0.000 1.126 206 R CA 0.821 56.913 56.100 -0.013 0.000 0.963 206 R CB -0.738 29.571 30.300 0.015 0.000 0.858 206 R HN 0.216 nan 8.270 nan 0.000 0.435 207 I N 0.450 120.944 120.570 -0.128 0.000 2.208 207 I HA -0.320 3.664 4.170 -0.310 0.000 0.245 207 I C 2.675 178.750 176.117 -0.070 0.000 1.097 207 I CA 1.721 62.937 61.300 -0.141 0.000 1.363 207 I CB -0.396 37.441 38.000 -0.272 0.000 1.051 207 I HN 0.257 nan 8.210 nan 0.000 0.413 208 R N 1.271 121.728 120.500 -0.071 0.000 2.083 208 R HA -0.217 3.937 4.340 -0.310 0.000 0.237 208 R C 2.104 178.402 176.300 -0.005 0.000 1.137 208 R CA 1.883 57.957 56.100 -0.043 0.000 0.951 208 R CB -0.201 30.062 30.300 -0.061 0.000 0.851 208 R HN 0.426 nan 8.270 nan 0.000 0.434 209 E N 0.229 120.426 120.200 -0.005 0.000 2.085 209 E HA -0.214 3.950 4.350 -0.310 0.000 0.194 209 E C 2.110 178.729 176.600 0.032 0.000 0.994 209 E CA 1.687 58.091 56.400 0.008 0.000 0.801 209 E CB -0.169 29.535 29.700 0.005 0.000 0.743 209 E HN 0.450 nan 8.360 nan 0.000 0.453 210 I N 1.039 121.642 120.570 0.055 0.000 2.252 210 I HA -0.266 3.718 4.170 -0.310 0.000 0.245 210 I C 2.369 178.612 176.117 0.210 0.000 1.102 210 I CA 0.897 62.278 61.300 0.136 0.000 1.385 210 I CB -0.225 37.846 38.000 0.118 0.000 1.064 210 I HN 0.094 nan 8.210 nan 0.000 0.414 211 L N 0.398 121.711 121.223 0.150 0.000 2.046 211 L HA -0.225 3.929 4.340 -0.310 0.000 0.208 211 L C 2.564 179.599 176.870 0.276 0.000 1.077 211 L CA 1.518 56.504 54.840 0.243 0.000 0.747 211 L CB -0.596 41.540 42.059 0.128 0.000 0.896 211 L HN 0.222 nan 8.230 nan 0.000 0.432 212 I N 0.157 120.816 120.570 0.149 0.000 2.264 212 I HA -0.314 3.670 4.170 -0.310 0.000 0.248 212 I C 2.747 178.836 176.117 -0.048 0.000 1.111 212 I CA 1.773 63.112 61.300 0.065 0.000 1.382 212 I CB -0.306 37.708 38.000 0.022 0.000 1.060 212 I HN 0.379 nan 8.210 nan 0.000 0.418 213 S N 0.019 115.680 115.700 -0.066 0.000 2.481 213 S HA -0.048 4.236 4.470 -0.310 0.000 0.231 213 S C 1.009 175.326 174.600 -0.472 0.000 0.996 213 S CA 0.558 58.610 58.200 -0.248 0.000 0.942 213 S CB -0.374 62.665 63.200 -0.269 0.000 0.768 213 S HN 0.357 nan 8.310 nan 0.000 0.520 214 F N 2.494 122.382 119.950 -0.102 0.000 2.928 214 F HA 0.389 4.728 4.527 -0.315 0.000 0.337 214 F C 1.624 177.232 175.800 -0.319 0.000 1.259 214 F CA -0.590 57.327 58.000 -0.139 0.000 1.267 214 F CB 0.367 39.323 39.000 -0.073 0.000 0.986 214 F HN 0.259 nan 8.300 nan 0.000 0.507 215 S N -1.472 113.977 115.700 -0.418 0.000 2.547 215 S HA -0.173 4.111 4.470 -0.310 0.000 0.235 215 S C 1.389 175.685 174.600 -0.507 0.000 0.980 215 S CA 1.168 58.806 58.200 -0.938 0.000 0.941 215 S CB -0.382 62.497 63.200 -0.535 0.000 0.763 215 S HN 0.520 nan 8.310 nan 0.000 0.532 216 D N 0.861 121.125 120.400 -0.226 0.000 2.340 216 D HA 0.076 4.530 4.640 -0.310 0.000 0.220 216 D C 0.015 176.297 176.300 -0.030 0.000 1.039 216 D CA -0.101 53.840 54.000 -0.098 0.000 0.866 216 D CB -0.080 40.684 40.800 -0.061 0.000 0.913 216 D HN 0.345 nan 8.370 nan 0.000 0.523 217 V N 1.291 121.204 119.914 -0.002 0.000 2.350 217 V HA 0.221 4.155 4.120 -0.310 0.000 0.285 217 V C 0.344 176.503 176.094 0.109 0.000 1.014 217 V CA -1.085 61.238 62.300 0.038 0.000 0.831 217 V CB 1.468 33.295 31.823 0.007 0.000 1.000 217 V HN 0.022 nan 8.190 nan 0.000 0.433 218 R N 2.934 123.469 120.500 0.058 0.000 2.484 218 R HA 0.257 4.411 4.340 -0.310 0.000 0.293 218 R C -0.472 175.824 176.300 -0.007 0.000 1.023 218 R CA 0.444 56.572 56.100 0.048 0.000 1.037 218 R CB 0.404 30.695 30.300 -0.014 0.000 0.951 218 R HN 0.737 nan 8.270 nan 0.000 0.418 219 T N 6.290 120.825 114.554 -0.030 0.000 2.840 219 T HA 0.392 4.556 4.350 -0.310 0.000 0.287 219 T C -0.209 174.420 174.700 -0.118 0.000 0.991 219 T CA -0.503 61.545 62.100 -0.085 0.000 0.964 219 T CB 0.854 69.684 68.868 -0.063 0.000 0.954 219 T HN 0.456 nan 8.240 nan 0.000 0.438 220 I N 4.115 124.606 120.570 -0.132 0.000 2.336 220 I HA 0.466 4.450 4.170 -0.310 0.000 0.292 220 I C -0.499 175.678 176.117 0.099 0.000 0.991 220 I CA -0.716 60.559 61.300 -0.042 0.000 1.227 220 I CB 1.128 39.021 38.000 -0.178 0.000 1.366 220 I HN 0.335 nan 8.210 nan 0.000 0.466 221 L N 6.543 127.878 121.223 0.187 0.000 2.362 221 L HA 0.613 4.767 4.340 -0.310 0.000 0.271 221 L C -0.687 176.345 176.870 0.270 0.000 1.002 221 L CA -1.059 53.907 54.840 0.210 0.000 0.818 221 L CB 2.192 44.298 42.059 0.079 0.000 1.298 221 L HN 0.218 nan 8.230 nan 0.000 0.420 222 V N 4.049 124.068 119.914 0.176 0.000 2.370 222 V HA 0.357 4.291 4.120 -0.310 0.000 0.283 222 V C 0.079 176.169 176.094 -0.007 0.000 1.023 222 V CA -0.486 61.819 62.300 0.008 0.000 0.857 222 V CB 1.791 33.433 31.823 -0.302 0.000 0.985 222 V HN 0.394 nan 8.190 nan 0.000 0.443 223 I N 4.834 125.430 120.570 0.042 0.000 2.304 223 I HA 0.331 4.315 4.170 -0.310 0.000 0.291 223 I C 0.577 176.737 176.117 0.072 0.000 1.018 223 I CA -0.441 60.908 61.300 0.081 0.000 1.260 223 I CB 0.634 38.702 38.000 0.113 0.000 1.390 223 I HN 0.683 nan 8.210 nan 0.000 0.475 224 E N 4.711 124.976 120.200 0.108 0.000 2.452 224 E HA -0.190 3.974 4.350 -0.310 0.000 0.155 224 E C -2.302 174.333 176.600 0.060 0.000 1.746 224 E CA 0.056 56.542 56.400 0.144 0.000 0.636 224 E CB -1.094 28.676 29.700 0.116 0.000 1.069 224 E HN 0.402 nan 8.360 nan 0.000 0.335 225 P HA -0.018 nan 4.420 nan 0.000 0.267 225 P C -0.074 177.253 177.300 0.046 0.000 1.200 225 P CA 0.185 63.227 63.100 -0.097 0.000 0.772 225 P CB 0.458 31.979 31.700 -0.299 0.000 0.855 226 D N -0.510 119.964 120.400 0.122 0.000 2.699 226 D HA -0.146 4.308 4.640 -0.310 0.000 0.239 226 D C 0.677 177.112 176.300 0.226 0.000 1.136 226 D CA 1.625 55.785 54.000 0.268 0.000 0.668 226 D CB -1.440 39.497 40.800 0.229 0.000 1.060 226 D HN 0.433 nan 8.370 nan 0.000 0.429 227 S N -1.496 114.274 115.700 0.116 0.000 3.316 227 S HA 0.239 4.523 4.470 -0.310 0.000 0.174 227 S C 1.733 176.445 174.600 0.186 0.000 0.734 227 S CA -0.429 57.771 58.200 0.001 0.000 0.861 227 S CB -0.211 62.817 63.200 -0.287 0.000 1.009 227 S HN 0.160 nan 8.310 nan 0.000 0.728 228 L N 2.168 123.463 121.223 0.120 0.000 2.265 228 L HA 0.063 4.217 4.340 -0.310 0.000 0.215 228 L C 2.991 179.838 176.870 -0.038 0.000 1.117 228 L CA 0.999 55.877 54.840 0.063 0.000 0.782 228 L CB -0.813 41.201 42.059 -0.074 0.000 0.914 228 L HN 0.636 nan 8.230 nan 0.000 0.441 229 A N 0.330 123.087 122.820 -0.104 0.000 1.972 229 A HA -0.206 3.928 4.320 -0.310 0.000 0.219 229 A C 2.053 179.458 177.584 -0.299 0.000 1.169 229 A CA 1.605 53.335 52.037 -0.512 0.000 0.635 229 A CB -0.479 17.642 19.000 -1.464 0.000 0.810 229 A HN 0.461 nan 8.150 nan 0.000 0.446 230 N N -0.757 118.010 118.700 0.113 0.000 2.223 230 N HA -0.143 4.411 4.740 -0.310 0.000 0.185 230 N C 1.417 177.030 175.510 0.171 0.000 1.016 230 N CA 1.589 54.852 53.050 0.355 0.000 0.863 230 N CB -0.293 38.420 38.487 0.376 0.000 0.983 230 N HN 0.397 nan 8.380 nan 0.000 0.429 231 M N 0.105 119.749 119.600 0.074 0.000 2.296 231 M HA -0.038 4.256 4.480 -0.310 0.000 0.265 231 M C 2.005 178.306 176.300 0.001 0.000 1.064 231 M CA 0.594 55.902 55.300 0.012 0.000 1.109 231 M CB -0.193 32.387 32.600 -0.033 0.000 1.396 231 M HN -0.121 nan 8.290 nan 0.000 0.430 232 V N -0.924 118.984 119.914 -0.009 0.000 2.323 232 V HA -0.172 3.762 4.120 -0.310 0.000 0.244 232 V C 2.233 178.363 176.094 0.060 0.000 1.041 232 V CA 2.150 64.451 62.300 0.001 0.000 1.025 232 V CB -1.032 30.767 31.823 -0.041 0.000 0.656 232 V HN 0.641 nan 8.190 nan 0.000 0.451 233 T N -4.250 110.392 114.554 0.146 0.000 2.959 233 T HA 0.136 4.300 4.350 -0.310 0.000 0.254 233 T C 0.984 175.774 174.700 0.149 0.000 1.003 233 T CA 0.041 62.243 62.100 0.170 0.000 0.950 233 T CB -0.042 69.000 68.868 0.290 0.000 1.090 233 T HN 0.308 nan 8.240 nan 0.000 0.503 234 N N 0.955 119.761 118.700 0.177 0.000 2.273 234 N HA 0.312 4.866 4.740 -0.310 0.000 0.231 234 N C 0.903 176.456 175.510 0.073 0.000 1.134 234 N CA -0.128 52.998 53.050 0.127 0.000 0.856 234 N CB 0.474 39.068 38.487 0.178 0.000 1.068 234 N HN 0.303 nan 8.380 nan 0.000 0.510 235 M N 0.570 120.199 119.600 0.048 0.000 2.549 235 M HA -0.025 4.269 4.480 -0.310 0.000 0.260 235 M C 1.326 177.632 176.300 0.009 0.000 1.076 235 M CA 0.695 56.004 55.300 0.015 0.000 1.090 235 M CB -0.634 31.969 32.600 0.005 0.000 1.418 235 M HN 0.235 nan 8.290 nan 0.000 0.486 236 N N 0.929 119.639 118.700 0.017 0.000 2.381 236 N HA -0.056 4.498 4.740 -0.310 0.000 0.182 236 N C 0.377 175.894 175.510 0.012 0.000 1.025 236 N CA 0.427 53.483 53.050 0.011 0.000 0.888 236 N CB -0.547 37.946 38.487 0.010 0.000 0.965 236 N HN 0.191 nan 8.380 nan 0.000 0.438 237 V N 2.986 122.912 119.914 0.019 0.000 2.455 237 V HA 0.113 4.047 4.120 -0.310 0.000 0.273 237 V C -1.223 174.875 176.094 0.007 0.000 1.045 237 V CA -1.089 61.224 62.300 0.021 0.000 0.976 237 V CB 1.298 33.143 31.823 0.037 0.000 0.993 237 V HN 0.002 nan 8.190 nan 0.000 0.475 238 P HA -0.170 nan 4.420 nan 0.000 0.216 238 P C 1.666 178.956 177.300 -0.018 0.000 1.150 238 P CA 1.138 64.234 63.100 -0.007 0.000 0.843 238 P CB 0.257 31.956 31.700 -0.001 0.000 0.787 239 K N -0.895 119.499 120.400 -0.009 0.000 2.147 239 K HA -0.134 4.000 4.320 -0.310 0.000 0.205 239 K C 1.733 178.292 176.600 -0.068 0.000 1.049 239 K CA 1.357 57.630 56.287 -0.022 0.000 0.936 239 K CB -0.504 32.000 32.500 0.007 0.000 0.722 239 K HN 0.115 nan 8.250 nan 0.000 0.446 240 c N 0.373 118.939 118.600 -0.057 0.000 2.466 240 c HA -0.047 4.337 4.570 -0.310 0.000 0.278 240 c C 2.934 176.943 174.090 -0.135 0.000 1.288 240 c CA 1.135 57.399 56.329 -0.108 0.000 1.722 240 c CB -0.724 41.773 42.510 -0.021 0.000 2.017 240 c HN 0.684 nan 8.230 nan 0.000 0.488 241 S N 1.098 116.752 115.700 -0.076 0.000 2.402 241 S HA -0.029 4.255 4.470 -0.310 0.000 0.229 241 S C 1.934 176.480 174.600 -0.089 0.000 1.021 241 S CA 1.547 59.704 58.200 -0.072 0.000 0.974 241 S CB -0.788 62.389 63.200 -0.040 0.000 0.800 241 S HN 0.601 nan 8.310 nan 0.000 0.484 242 G N 0.833 109.580 108.800 -0.088 0.000 2.448 242 G HA2 0.270 4.044 3.960 -0.310 0.000 0.218 242 G HA3 0.270 4.044 3.960 -0.310 0.000 0.218 242 G C 1.417 176.241 174.900 -0.127 0.000 1.135 242 G CA 0.489 45.539 45.100 -0.083 0.000 0.784 242 G HN 0.757 nan 8.290 nan 0.000 0.543 243 A N 0.484 123.170 122.820 -0.223 0.000 2.147 243 A HA 0.640 4.774 4.320 -0.310 0.000 0.211 243 A C 2.596 179.911 177.584 -0.448 0.000 1.160 243 A CA 1.308 53.124 52.037 -0.367 0.000 0.781 243 A CB -0.290 18.324 19.000 -0.645 0.000 0.842 243 A HN 0.526 nan 8.150 nan 0.000 0.475 244 A N 0.245 122.862 122.820 -0.338 0.000 1.869 244 A HA -0.201 3.933 4.320 -0.310 0.000 0.218 244 A C 2.425 179.951 177.584 -0.096 0.000 1.203 244 A CA 2.421 54.325 52.037 -0.221 0.000 0.638 244 A CB -1.082 17.842 19.000 -0.127 0.000 0.831 244 A HN 0.431 nan 8.150 nan 0.000 0.450 245 S N -0.919 114.739 115.700 -0.069 0.000 2.382 245 S HA -0.121 4.163 4.470 -0.310 0.000 0.228 245 S C 2.045 176.648 174.600 0.006 0.000 1.027 245 S CA 1.735 59.921 58.200 -0.024 0.000 0.991 245 S CB -0.518 62.668 63.200 -0.023 0.000 0.823 245 S HN 0.735 nan 8.310 nan 0.000 0.469 246 T N 1.104 115.657 114.554 -0.002 0.000 2.777 246 T HA -0.062 4.102 4.350 -0.310 0.000 0.266 246 T C 1.469 176.250 174.700 0.136 0.000 1.040 246 T CA 1.089 63.215 62.100 0.043 0.000 1.141 246 T CB -0.382 68.506 68.868 0.032 0.000 0.868 246 T HN 0.337 nan 8.240 nan 0.000 0.444 247 Y N 1.797 122.069 120.300 -0.046 0.000 2.165 247 Y HA -0.085 4.290 4.550 -0.291 0.000 0.286 247 Y C 2.612 178.499 175.900 -0.021 0.000 1.155 247 Y CA 0.686 58.758 58.100 -0.046 0.000 1.164 247 Y CB -0.802 37.642 38.460 -0.027 0.000 0.978 247 Y HN 0.187 nan 8.280 nan 0.000 0.513 248 R N 0.753 121.342 120.500 0.147 0.000 2.070 248 R HA -0.189 3.965 4.340 -0.310 0.000 0.233 248 R C 2.238 178.586 176.300 0.080 0.000 1.137 248 R CA 1.922 58.070 56.100 0.079 0.000 0.945 248 R CB -0.545 29.775 30.300 0.034 0.000 0.845 248 R HN 0.411 nan 8.270 nan 0.000 0.430 249 E N 0.657 120.901 120.200 0.073 0.000 2.085 249 E HA -0.206 3.958 4.350 -0.310 0.000 0.194 249 E C 2.062 178.740 176.600 0.130 0.000 0.994 249 E CA 1.500 57.948 56.400 0.080 0.000 0.801 249 E CB -0.078 29.651 29.700 0.049 0.000 0.743 249 E HN 0.522 nan 8.360 nan 0.000 0.453 250 L N 0.404 121.698 121.223 0.118 0.000 2.156 250 L HA -0.090 4.064 4.340 -0.310 0.000 0.208 250 L C 2.607 179.638 176.870 0.268 0.000 1.095 250 L CA 1.225 56.178 54.840 0.188 0.000 0.770 250 L CB -0.364 41.696 42.059 0.002 0.000 0.914 250 L HN 0.176 nan 8.230 nan 0.000 0.439 251 T N 0.340 114.993 114.554 0.165 0.000 2.737 251 T HA -0.122 4.043 4.350 -0.310 0.000 0.265 251 T C 1.943 176.741 174.700 0.163 0.000 1.038 251 T CA 1.252 63.451 62.100 0.166 0.000 1.144 251 T CB -0.140 68.796 68.868 0.114 0.000 0.866 251 T HN 0.170 nan 8.240 nan 0.000 0.434 252 I N -0.072 120.579 120.570 0.136 0.000 2.163 252 I HA -0.209 3.775 4.170 -0.310 0.000 0.243 252 I C 2.245 178.439 176.117 0.128 0.000 1.085 252 I CA 1.524 62.884 61.300 0.099 0.000 1.347 252 I CB -0.421 37.622 38.000 0.071 0.000 1.044 252 I HN 0.201 nan 8.210 nan 0.000 0.408 253 Y N 1.624 121.968 120.300 0.074 0.000 2.114 253 Y HA -0.366 3.963 4.550 -0.368 0.000 0.282 253 Y C 2.545 178.495 175.900 0.083 0.000 1.165 253 Y CA 1.770 59.918 58.100 0.081 0.000 1.148 253 Y CB -0.444 38.090 38.460 0.123 0.000 0.972 253 Y HN 0.146 nan 8.280 nan 0.000 0.504 254 A N 0.028 122.989 122.820 0.236 0.000 1.902 254 A HA -0.156 3.978 4.320 -0.310 0.000 0.217 254 A C 2.310 179.904 177.584 0.016 0.000 1.181 254 A CA 1.801 53.919 52.037 0.135 0.000 0.623 254 A CB -1.148 18.013 19.000 0.269 0.000 0.818 254 A HN 0.549 nan 8.150 nan 0.000 0.443 255 L N -0.898 120.345 121.223 0.033 0.000 2.042 255 L HA -0.228 3.926 4.340 -0.310 0.000 0.210 255 L C 2.573 179.401 176.870 -0.070 0.000 1.076 255 L CA 1.916 56.749 54.840 -0.011 0.000 0.749 255 L CB -0.483 41.578 42.059 0.003 0.000 0.893 255 L HN 0.376 nan 8.230 nan 0.000 0.432 256 K N -0.754 119.585 120.400 -0.101 0.000 2.076 256 K HA -0.102 4.032 4.320 -0.310 0.000 0.204 256 K C 2.196 178.686 176.600 -0.184 0.000 1.051 256 K CA 0.707 56.910 56.287 -0.140 0.000 0.949 256 K CB -0.025 32.389 32.500 -0.143 0.000 0.726 256 K HN 0.212 nan 8.250 nan 0.000 0.443 257 Q N 0.479 120.115 119.800 -0.272 0.000 2.230 257 Q HA -0.022 4.132 4.340 -0.310 0.000 0.202 257 Q C 1.560 177.462 176.000 -0.164 0.000 0.963 257 Q CA 1.015 56.653 55.803 -0.274 0.000 0.866 257 Q CB 0.236 28.714 28.738 -0.433 0.000 0.931 257 Q HN 0.364 nan 8.270 nan 0.000 0.452 258 L N 0.709 121.852 121.223 -0.133 0.000 2.700 258 L HA 0.153 4.307 4.340 -0.310 0.000 0.234 258 L C 0.283 177.085 176.870 -0.113 0.000 1.156 258 L CA -0.310 54.464 54.840 -0.110 0.000 0.946 258 L CB 0.200 42.206 42.059 -0.087 0.000 1.216 258 L HN -0.108 nan 8.230 nan 0.000 0.493 259 D N 2.010 122.346 120.400 -0.107 0.000 2.508 259 D HA 0.286 4.740 4.640 -0.310 0.000 0.224 259 D C -0.416 175.830 176.300 -0.090 0.000 1.171 259 D CA 0.286 54.228 54.000 -0.098 0.000 1.006 259 D CB -0.021 40.724 40.800 -0.092 0.000 1.073 259 D HN 0.118 nan 8.370 nan 0.000 0.513 260 L N 3.586 124.740 121.223 -0.115 0.000 2.342 260 L HA 0.413 4.567 4.340 -0.310 0.000 0.271 260 L C -1.377 175.448 176.870 -0.075 0.000 1.008 260 L CA -2.315 52.475 54.840 -0.082 0.000 0.818 260 L CB 2.044 44.032 42.059 -0.118 0.000 1.296 260 L HN 0.029 nan 8.230 nan 0.000 0.427 261 P HA -0.192 nan 4.420 nan 0.000 0.217 261 P C 0.845 178.183 177.300 0.064 0.000 1.148 261 P CA 1.367 64.494 63.100 0.046 0.000 0.828 261 P CB -0.019 31.725 31.700 0.073 0.000 0.783 262 H N -2.832 116.219 119.070 -0.032 0.000 2.517 262 H HA 0.259 4.631 4.556 -0.307 0.000 0.282 262 H C 0.016 175.319 175.328 -0.041 0.000 1.023 262 H CA -0.035 55.993 56.048 -0.033 0.000 1.169 262 H CB -0.588 29.159 29.762 -0.025 0.000 1.454 262 H HN -0.065 nan 8.280 nan 0.000 0.556 263 V N 1.168 120.867 119.914 -0.359 0.000 2.769 263 V HA 0.687 4.621 4.120 -0.310 0.000 0.312 263 V C 0.056 176.050 176.094 -0.167 0.000 1.058 263 V CA -0.572 61.545 62.300 -0.305 0.000 0.952 263 V CB 1.588 33.200 31.823 -0.351 0.000 1.019 263 V HN 0.616 nan 8.190 nan 0.000 0.445 264 A N 5.013 127.755 122.820 -0.131 0.000 2.343 264 A HA 0.891 5.025 4.320 -0.310 0.000 0.308 264 A C -0.808 176.706 177.584 -0.117 0.000 1.092 264 A CA -0.563 51.395 52.037 -0.131 0.000 0.751 264 A CB 1.291 20.236 19.000 -0.092 0.000 1.203 264 A HN 0.782 nan 8.150 nan 0.000 0.452 265 M N 1.743 121.222 119.600 -0.202 0.000 2.456 265 M HA 0.499 4.793 4.480 -0.310 0.000 0.324 265 M C -1.752 174.361 176.300 -0.312 0.000 1.124 265 M CA -0.253 54.973 55.300 -0.124 0.000 0.959 265 M CB 1.933 34.495 32.600 -0.062 0.000 1.692 265 M HN 0.700 nan 8.290 nan 0.000 0.444 266 Y N 2.465 122.777 120.300 0.020 0.000 2.326 266 Y HA 0.474 4.835 4.550 -0.315 0.000 0.331 266 Y C -0.194 175.684 175.900 -0.037 0.000 0.962 266 Y CA -0.631 57.452 58.100 -0.028 0.000 1.167 266 Y CB 1.430 39.870 38.460 -0.033 0.000 1.148 266 Y HN 0.571 nan 8.280 nan 0.000 0.463 267 M N 3.364 123.007 119.600 0.073 0.000 2.217 267 M HA 0.065 4.359 4.480 -0.310 0.000 0.354 267 M C 0.246 176.544 176.300 -0.004 0.000 1.225 267 M CA 0.078 55.423 55.300 0.075 0.000 1.137 267 M CB 0.429 33.127 32.600 0.163 0.000 1.576 267 M HN 0.670 nan 8.290 nan 0.000 0.461 268 D N 2.088 122.506 120.400 0.029 0.000 2.443 268 D HA 0.154 4.608 4.640 -0.310 0.000 0.239 268 D C -0.645 175.621 176.300 -0.056 0.000 1.136 268 D CA 0.254 54.247 54.000 -0.012 0.000 0.879 268 D CB 0.919 41.721 40.800 0.003 0.000 1.195 268 D HN 0.736 nan 8.370 nan 0.000 0.443 269 A N 3.338 126.114 122.820 -0.074 0.000 2.959 269 A HA 0.541 4.675 4.320 -0.310 0.000 0.280 269 A C 0.838 178.445 177.584 0.039 0.000 0.953 269 A CA 0.400 52.373 52.037 -0.107 0.000 1.047 269 A CB 0.046 18.958 19.000 -0.147 0.000 1.147 269 A HN 0.903 nan 8.150 nan 0.000 0.489 270 G N 0.912 109.681 108.800 -0.052 0.000 2.614 270 G HA2 -0.092 3.682 3.960 -0.310 0.000 0.303 270 G HA3 -0.092 3.682 3.960 -0.310 0.000 0.303 270 G C 0.015 175.055 174.900 0.233 0.000 1.270 270 G CA 1.320 46.410 45.100 -0.015 0.000 0.988 270 G HN 2.338 nan 8.290 nan 0.000 0.551 271 H N -4.042 115.074 119.070 0.077 0.000 2.933 271 H HA 0.782 5.151 4.556 -0.312 0.000 0.310 271 H C 1.185 176.263 175.328 -0.417 0.000 1.351 271 H CA 0.354 56.420 56.048 0.030 0.000 1.137 271 H CB 0.845 30.663 29.762 0.093 0.000 1.853 271 H HN 1.242 nan 8.280 nan 0.000 0.539 272 A N 0.233 122.924 122.820 -0.215 0.000 1.940 272 A HA -0.041 4.093 4.320 -0.310 0.000 0.219 272 A C 2.144 179.271 177.584 -0.762 0.000 1.176 272 A CA 1.873 53.624 52.037 -0.476 0.000 0.631 272 A CB -1.531 17.531 19.000 0.104 0.000 0.814 272 A HN 0.923 nan 8.150 nan 0.000 0.446 273 G N -3.282 104.854 108.800 -1.108 0.000 2.920 273 G HA2 0.068 3.842 3.960 -0.310 0.000 0.208 273 G HA3 0.068 3.842 3.960 -0.310 0.000 0.208 273 G C 0.967 175.408 174.900 -0.765 0.000 1.159 273 G CA 0.681 44.612 45.100 -1.949 0.000 0.784 273 G HN 0.566 nan 8.290 nan 0.000 0.535 274 W N 0.046 120.744 121.300 -1.004 0.000 3.539 274 W HA 0.338 4.811 4.660 -0.312 0.000 0.233 274 W C 1.595 177.937 176.519 -0.295 0.000 0.900 274 W CA 0.376 57.388 57.345 -0.554 0.000 2.360 274 W CB -0.418 28.653 29.460 -0.649 0.000 1.171 274 W HN 0.021 nan 8.180 nan 0.000 0.627 275 L N 0.960 122.001 121.223 -0.303 0.000 2.567 275 L HA 0.254 4.408 4.340 -0.310 0.000 0.225 275 L C 2.166 178.730 176.870 -0.511 0.000 1.119 275 L CA 0.830 55.445 54.840 -0.376 0.000 0.871 275 L CB -0.941 40.853 42.059 -0.441 0.000 1.036 275 L HN 0.152 nan 8.230 nan 0.000 0.459 276 G N -0.676 107.653 108.800 -0.786 0.000 2.623 276 G HA2 -0.126 3.648 3.960 -0.310 0.000 0.214 276 G HA3 -0.126 3.648 3.960 -0.310 0.000 0.214 276 G C 0.097 174.857 174.900 -0.232 0.000 1.138 276 G CA -0.480 44.246 45.100 -0.624 0.000 0.794 276 G HN 0.151 nan 8.290 nan 0.000 0.535 277 W N 0.576 121.770 121.300 -0.177 0.000 2.231 277 W HA 0.296 4.769 4.660 -0.312 0.000 0.341 277 W C -1.268 175.237 176.519 -0.024 0.000 1.298 277 W CA -1.719 55.596 57.345 -0.049 0.000 1.266 277 W CB 0.341 29.779 29.460 -0.037 0.000 1.172 277 W HN -0.008 nan 8.180 nan 0.000 0.568 278 P HA -0.277 nan 4.420 nan 0.000 0.216 278 P C 1.365 178.750 177.300 0.142 0.000 1.150 278 P CA 2.864 66.058 63.100 0.155 0.000 0.843 278 P CB 0.025 31.814 31.700 0.147 0.000 0.787 279 A N -1.032 121.882 122.820 0.158 0.000 2.119 279 A HA -0.116 4.018 4.320 -0.310 0.000 0.217 279 A C 1.820 179.459 177.584 0.091 0.000 1.153 279 A CA 1.332 53.432 52.037 0.106 0.000 0.692 279 A CB -0.865 18.183 19.000 0.080 0.000 0.799 279 A HN 0.150 nan 8.150 nan 0.000 0.458 280 N N -0.179 118.584 118.700 0.104 0.000 2.325 280 N HA 0.090 4.644 4.740 -0.310 0.000 0.182 280 N C 1.382 176.910 175.510 0.030 0.000 1.088 280 N CA 0.239 53.327 53.050 0.063 0.000 0.879 280 N CB -0.004 38.521 38.487 0.064 0.000 0.983 280 N HN 0.353 nan 8.380 nan 0.000 0.471 281 I N 1.360 121.956 120.570 0.043 0.000 2.127 281 I HA -0.283 3.701 4.170 -0.310 0.000 0.241 281 I C 2.390 178.593 176.117 0.143 0.000 1.075 281 I CA 1.453 62.778 61.300 0.041 0.000 1.334 281 I CB -0.836 37.229 38.000 0.108 0.000 1.040 281 I HN 0.267 nan 8.210 nan 0.000 0.405 282 Q N 0.813 120.699 119.800 0.143 0.000 2.079 282 Q HA -0.123 4.031 4.340 -0.310 0.000 0.200 282 Q C -0.608 175.485 176.000 0.155 0.000 0.974 282 Q CA 1.568 57.468 55.803 0.161 0.000 0.840 282 Q CB -0.589 28.221 28.738 0.119 0.000 0.898 282 Q HN 0.296 nan 8.270 nan 0.000 0.430 283 P HA -0.134 nan 4.420 nan 0.000 0.215 283 P C 0.789 178.162 177.300 0.121 0.000 1.153 283 P CA 2.027 65.182 63.100 0.092 0.000 0.853 283 P CB -0.232 31.504 31.700 0.059 0.000 0.788 284 A N 0.185 123.100 122.820 0.158 0.000 1.902 284 A HA -0.079 4.055 4.320 -0.310 0.000 0.217 284 A C 2.395 180.315 177.584 0.560 0.000 1.181 284 A CA 2.178 54.387 52.037 0.285 0.000 0.623 284 A CB -1.569 17.526 19.000 0.159 0.000 0.818 284 A HN 0.204 nan 8.150 nan 0.000 0.443 285 A N -0.213 122.957 122.820 0.583 0.000 1.902 285 A HA -0.163 3.972 4.320 -0.310 0.000 0.217 285 A C 1.904 179.676 177.584 0.313 0.000 1.181 285 A CA 1.702 54.054 52.037 0.525 0.000 0.623 285 A CB -0.523 18.719 19.000 0.404 0.000 0.818 285 A HN 0.629 nan 8.150 nan 0.000 0.443 286 E N -0.726 119.606 120.200 0.220 0.000 2.051 286 E HA -0.193 3.971 4.350 -0.310 0.000 0.192 286 E C 1.965 178.631 176.600 0.109 0.000 0.991 286 E CA 1.294 57.778 56.400 0.141 0.000 0.799 286 E CB -0.276 29.483 29.700 0.097 0.000 0.748 286 E HN 0.522 nan 8.360 nan 0.000 0.449 287 L N 0.123 121.385 121.223 0.065 0.000 1.994 287 L HA -0.169 3.986 4.340 -0.310 0.000 0.208 287 L C 1.959 178.775 176.870 -0.090 0.000 1.071 287 L CA 1.750 56.543 54.840 -0.079 0.000 0.745 287 L CB -0.425 41.490 42.059 -0.241 0.000 0.892 287 L HN 0.031 nan 8.230 nan 0.000 0.431 288 F N -0.151 119.907 119.950 0.180 0.000 2.186 288 F HA -0.058 4.279 4.527 -0.318 0.000 0.299 288 F C 2.506 178.433 175.800 0.212 0.000 1.090 288 F CA 1.185 59.310 58.000 0.209 0.000 1.307 288 F CB -1.128 38.038 39.000 0.277 0.000 1.019 288 F HN 0.196 nan 8.300 nan 0.000 0.489 289 A N -0.442 122.612 122.820 0.391 0.000 1.969 289 A HA -0.185 3.949 4.320 -0.310 0.000 0.218 289 A C 2.116 179.796 177.584 0.161 0.000 1.169 289 A CA 1.671 53.893 52.037 0.309 0.000 0.635 289 A CB -0.504 18.655 19.000 0.266 0.000 0.810 289 A HN 0.207 nan 8.150 nan 0.000 0.445 290 K N 0.149 120.615 120.400 0.109 0.000 2.103 290 K HA 0.030 4.164 4.320 -0.310 0.000 0.204 290 K C 1.614 178.223 176.600 0.015 0.000 1.052 290 K CA 1.011 57.326 56.287 0.048 0.000 0.945 290 K CB -0.367 32.151 32.500 0.030 0.000 0.722 290 K HN 0.347 nan 8.250 nan 0.000 0.443 291 I N 0.554 121.135 120.570 0.018 0.000 2.127 291 I HA -0.290 3.694 4.170 -0.310 0.000 0.241 291 I C 2.107 178.208 176.117 -0.026 0.000 1.075 291 I CA 1.408 62.709 61.300 0.002 0.000 1.334 291 I CB -1.012 37.004 38.000 0.026 0.000 1.040 291 I HN 0.198 nan 8.210 nan 0.000 0.405 292 Y N 2.087 122.246 120.300 -0.236 0.000 2.114 292 Y HA -0.282 4.079 4.550 -0.315 0.000 0.282 292 Y C 2.620 178.362 175.900 -0.263 0.000 1.165 292 Y CA 2.037 59.879 58.100 -0.430 0.000 1.148 292 Y CB -0.418 37.453 38.460 -0.982 0.000 0.972 292 Y HN 0.254 nan 8.280 nan 0.000 0.504 293 E N -0.462 119.621 120.200 -0.196 0.000 2.051 293 E HA -0.217 3.947 4.350 -0.310 0.000 0.192 293 E C 1.778 178.272 176.600 -0.178 0.000 0.991 293 E CA 1.333 57.607 56.400 -0.211 0.000 0.799 293 E CB -0.185 29.474 29.700 -0.068 0.000 0.748 293 E HN 0.509 nan 8.360 nan 0.000 0.449 294 D N 0.153 120.488 120.400 -0.108 0.000 2.218 294 D HA -0.105 4.349 4.640 -0.310 0.000 0.204 294 D C 1.405 177.648 176.300 -0.095 0.000 0.976 294 D CA 0.904 54.857 54.000 -0.079 0.000 0.853 294 D CB -0.084 40.692 40.800 -0.040 0.000 0.939 294 D HN 0.137 nan 8.370 nan 0.000 0.481 295 A N -0.462 122.278 122.820 -0.134 0.000 2.238 295 A HA 0.423 4.557 4.320 -0.310 0.000 0.208 295 A C 1.698 179.172 177.584 -0.184 0.000 1.177 295 A CA 0.907 52.865 52.037 -0.131 0.000 0.804 295 A CB -0.223 18.704 19.000 -0.121 0.000 0.823 295 A HN 0.224 nan 8.150 nan 0.000 0.482 296 G N -0.252 108.412 108.800 -0.228 0.000 2.132 296 G HA2 -0.271 3.503 3.960 -0.310 0.000 0.234 296 G HA3 -0.271 3.503 3.960 -0.310 0.000 0.234 296 G C 0.234 174.926 174.900 -0.346 0.000 0.989 296 G CA 0.122 45.083 45.100 -0.231 0.000 0.676 296 G HN 0.677 nan 8.290 nan 0.000 0.522 297 K N -1.221 118.805 120.400 -0.624 0.000 3.689 297 K HA -0.168 3.966 4.320 -0.310 0.000 0.276 297 K C -2.169 174.174 176.600 -0.428 0.000 0.932 297 K CA 0.753 56.447 56.287 -0.988 0.000 0.758 297 K CB -1.119 30.889 32.500 -0.819 0.000 1.500 297 K HN 0.502 nan 8.250 nan 0.000 0.448 298 P HA -0.069 nan 4.420 nan 0.000 0.265 298 P C 0.739 178.001 177.300 -0.063 0.000 1.193 298 P CA -0.070 62.947 63.100 -0.138 0.000 0.765 298 P CB 0.686 32.320 31.700 -0.110 0.000 0.823 299 R N 3.416 123.883 120.500 -0.054 0.000 2.105 299 R HA -0.192 3.962 4.340 -0.310 0.000 0.239 299 R C 1.656 177.941 176.300 -0.025 0.000 1.135 299 R CA 1.970 58.055 56.100 -0.024 0.000 0.967 299 R CB -0.744 29.538 30.300 -0.031 0.000 0.861 299 R HN 0.544 nan 8.270 nan 0.000 0.442 300 A N 0.618 123.408 122.820 -0.051 0.000 2.121 300 A HA 0.042 4.176 4.320 -0.310 0.000 0.218 300 A C 0.889 178.418 177.584 -0.091 0.000 1.154 300 A CA 0.412 52.402 52.037 -0.078 0.000 0.679 300 A CB 0.069 19.010 19.000 -0.098 0.000 0.795 300 A HN 0.128 nan 8.150 nan 0.000 0.458 301 V N 1.269 121.162 119.914 -0.035 0.000 2.381 301 V HA 0.109 4.043 4.120 -0.310 0.000 0.257 301 V C 1.472 177.537 176.094 -0.049 0.000 1.057 301 V CA 0.320 62.607 62.300 -0.021 0.000 1.013 301 V CB 0.386 32.271 31.823 0.104 0.000 1.069 301 V HN 0.576 nan 8.190 nan 0.000 0.484 302 R N 3.713 124.050 120.500 -0.271 0.000 2.173 302 R HA 0.361 4.515 4.340 -0.310 0.000 0.208 302 R C 0.932 177.019 176.300 -0.355 0.000 1.035 302 R CA 1.200 57.088 56.100 -0.353 0.000 1.004 302 R CB 0.305 30.238 30.300 -0.610 0.000 0.917 302 R HN 0.850 nan 8.270 nan 0.000 0.462 303 G N -1.404 107.174 108.800 -0.371 0.000 2.553 303 G HA2 0.117 3.891 3.960 -0.310 0.000 0.106 303 G HA3 0.117 3.891 3.960 -0.310 0.000 0.106 303 G C -1.657 173.057 174.900 -0.308 0.000 1.126 303 G CA -0.444 44.407 45.100 -0.416 0.000 1.075 303 G HN 0.038 nan 8.290 nan 0.000 0.472 304 L N 0.418 121.342 121.223 -0.498 0.000 2.350 304 L HA 0.834 4.988 4.340 -0.310 0.000 0.260 304 L C 0.049 176.824 176.870 -0.158 0.000 1.015 304 L CA -0.991 53.602 54.840 -0.412 0.000 0.821 304 L CB 2.273 43.838 42.059 -0.824 0.000 1.370 304 L HN 0.998 nan 8.230 nan 0.000 0.416 305 A N 0.597 123.383 122.820 -0.057 0.000 2.342 305 A HA 0.836 4.970 4.320 -0.310 0.000 0.323 305 A C -0.377 177.243 177.584 0.059 0.000 1.125 305 A CA -0.404 51.612 52.037 -0.034 0.000 0.785 305 A CB 1.544 20.479 19.000 -0.109 0.000 1.221 305 A HN 0.699 nan 8.150 nan 0.000 0.463 306 T N -1.005 113.630 114.554 0.135 0.000 2.916 306 T HA 0.548 4.712 4.350 -0.310 0.000 0.292 306 T C 0.229 175.046 174.700 0.196 0.000 1.064 306 T CA -0.189 62.050 62.100 0.232 0.000 1.011 306 T CB 1.326 70.417 68.868 0.370 0.000 1.152 306 T HN 1.272 nan 8.240 nan 0.000 0.510 307 N N -0.431 118.420 118.700 0.251 0.000 2.753 307 N HA -0.156 4.398 4.740 -0.310 0.000 0.251 307 N C -0.286 175.261 175.510 0.062 0.000 1.097 307 N CA 0.819 53.975 53.050 0.178 0.000 0.786 307 N CB -1.700 36.902 38.487 0.192 0.000 1.137 307 N HN 0.708 nan 8.380 nan 0.000 0.566 308 V N 0.669 120.615 119.914 0.054 0.000 2.509 308 V HA 0.269 4.203 4.120 -0.310 0.000 0.297 308 V C 1.718 177.810 176.094 -0.003 0.000 1.014 308 V CA 0.956 63.262 62.300 0.010 0.000 1.127 308 V CB 0.078 31.883 31.823 -0.031 0.000 0.925 308 V HN 0.678 nan 8.190 nan 0.000 0.480 309 A N 3.672 126.477 122.820 -0.025 0.000 2.861 309 A HA -0.210 3.924 4.320 -0.310 0.000 0.261 309 A C 0.688 178.069 177.584 -0.340 0.000 1.351 309 A CA 1.440 53.397 52.037 -0.133 0.000 0.904 309 A CB -2.020 16.924 19.000 -0.093 0.000 1.076 309 A HN 0.784 nan 8.150 nan 0.000 0.729 310 N N -2.540 115.947 118.700 -0.355 0.000 2.741 310 N HA 0.702 5.256 4.740 -0.310 0.000 0.310 310 N C 0.043 175.201 175.510 -0.587 0.000 1.295 310 N CA -0.045 52.689 53.050 -0.527 0.000 0.893 310 N CB 0.663 38.915 38.487 -0.392 0.000 1.247 310 N HN 0.219 nan 8.380 nan 0.000 0.596 311 Y N -0.771 119.550 120.300 0.034 0.000 2.641 311 Y HA 0.310 4.676 4.550 -0.307 0.000 0.248 311 Y C -0.121 175.852 175.900 0.123 0.000 1.170 311 Y CA -0.742 57.396 58.100 0.063 0.000 1.201 311 Y CB -0.038 38.448 38.460 0.043 0.000 1.232 311 Y HN 0.209 nan 8.280 nan 0.000 0.537 312 N N 1.791 120.660 118.700 0.282 0.000 2.416 312 N HA 0.219 4.773 4.740 -0.310 0.000 0.246 312 N C 0.292 175.958 175.510 0.260 0.000 1.260 312 N CA 0.245 53.497 53.050 0.338 0.000 0.897 312 N CB 0.683 39.419 38.487 0.416 0.000 1.110 312 N HN 0.287 nan 8.380 nan 0.000 0.439 313 A N 1.379 124.340 122.820 0.235 0.000 2.332 313 A HA 0.081 4.215 4.320 -0.310 0.000 0.258 313 A C 1.099 178.819 177.584 0.226 0.000 1.087 313 A CA -0.653 51.497 52.037 0.188 0.000 0.802 313 A CB 0.086 19.168 19.000 0.135 0.000 1.042 313 A HN 0.943 nan 8.150 nan 0.000 0.489 314 W N 1.380 122.707 121.300 0.044 0.000 2.444 314 W HA 0.119 4.593 4.660 -0.310 0.000 0.308 314 W C 0.080 176.631 176.519 0.054 0.000 1.183 314 W CA 1.376 58.748 57.345 0.045 0.000 1.340 314 W CB 0.061 29.467 29.460 -0.090 0.000 1.138 314 W HN 0.650 nan 8.180 nan 0.000 0.510 315 S N 0.996 116.549 115.700 -0.246 0.000 2.653 315 S HA 0.404 4.688 4.470 -0.310 0.000 0.268 315 S C -1.171 173.398 174.600 -0.053 0.000 1.153 315 S CA -0.569 57.422 58.200 -0.348 0.000 1.036 315 S CB 0.413 63.249 63.200 -0.606 0.000 1.103 315 S HN 0.211 nan 8.310 nan 0.000 0.466 316 V N 2.959 122.905 119.914 0.052 0.000 2.823 316 V HA 0.729 4.663 4.120 -0.310 0.000 0.312 316 V C 1.167 177.363 176.094 0.170 0.000 1.072 316 V CA -0.144 62.216 62.300 0.099 0.000 0.937 316 V CB 1.299 33.172 31.823 0.084 0.000 1.013 316 V HN 0.922 nan 8.190 nan 0.000 0.430 317 S N 1.303 117.048 115.700 0.075 0.000 2.406 317 S HA 0.006 4.290 4.470 -0.310 0.000 0.228 317 S C 1.007 175.595 174.600 -0.020 0.000 1.020 317 S CA 1.036 59.271 58.200 0.058 0.000 0.965 317 S CB -0.122 63.085 63.200 0.012 0.000 0.798 317 S HN 1.216 nan 8.310 nan 0.000 0.488 318 S N 2.484 118.109 115.700 -0.125 0.000 2.500 318 S HA 0.613 4.897 4.470 -0.310 0.000 0.301 318 S C -3.084 171.185 174.600 -0.552 0.000 1.092 318 S CA -1.907 56.107 58.200 -0.310 0.000 1.030 318 S CB 1.258 64.328 63.200 -0.217 0.000 1.031 318 S HN 0.131 nan 8.310 nan 0.000 0.483 319 P HA 0.307 nan 4.420 nan 0.000 0.271 319 P C -2.709 174.203 177.300 -0.646 0.000 1.226 319 P CA -1.344 61.117 63.100 -1.065 0.000 0.765 319 P CB -0.487 30.552 31.700 -1.101 0.000 0.835 320 P HA 0.071 nan 4.420 nan 0.000 0.265 320 P C -1.838 174.923 177.300 -0.899 0.000 1.193 320 P CA -1.107 61.515 63.100 -0.797 0.000 0.765 320 P CB -0.472 30.577 31.700 -1.085 0.000 0.823 321 P HA -0.198 nan 4.420 nan 0.000 0.216 321 P C 1.025 178.088 177.300 -0.395 0.000 1.150 321 P CA 1.579 64.425 63.100 -0.424 0.000 0.843 321 P CB -0.584 30.977 31.700 -0.231 0.000 0.787 322 Y N -1.385 118.786 120.300 -0.215 0.000 2.616 322 Y HA 0.038 4.402 4.550 -0.310 0.000 0.296 322 Y C 1.829 177.561 175.900 -0.280 0.000 1.154 322 Y CA 1.031 59.022 58.100 -0.183 0.000 1.325 322 Y CB -2.231 36.134 38.460 -0.158 0.000 1.007 322 Y HN -0.024 nan 8.280 nan 0.000 0.542 323 T N -3.238 110.890 114.554 -0.709 0.000 3.067 323 T HA 0.055 4.219 4.350 -0.310 0.000 0.257 323 T C 0.964 175.506 174.700 -0.264 0.000 1.105 323 T CA 0.280 61.867 62.100 -0.855 0.000 1.104 323 T CB -0.536 67.553 68.868 -1.297 0.000 0.925 323 T HN 0.264 nan 8.240 nan 0.000 0.498 324 S N 3.299 118.883 115.700 -0.194 0.000 2.560 324 S HA 0.263 4.547 4.470 -0.310 0.000 0.284 324 S C -1.563 173.140 174.600 0.172 0.000 1.327 324 S CA -1.029 57.141 58.200 -0.050 0.000 1.055 324 S CB 0.593 63.743 63.200 -0.083 0.000 0.868 324 S HN 0.358 nan 8.310 nan 0.000 0.506 325 P HA 0.187 nan 4.420 nan 0.000 0.257 325 P C -0.569 176.790 177.300 0.098 0.000 1.737 325 P CA -0.465 62.715 63.100 0.132 0.000 1.130 325 P CB -0.350 31.447 31.700 0.161 0.000 1.572 326 N N 2.663 121.304 118.700 -0.098 0.000 2.440 326 N HA 0.015 4.569 4.740 -0.310 0.000 0.265 326 N C -1.349 174.063 175.510 -0.164 0.000 1.239 326 N CA -1.362 51.434 53.050 -0.425 0.000 0.909 326 N CB 0.938 38.766 38.487 -1.099 0.000 1.066 326 N HN 0.001 nan 8.380 nan 0.000 0.474 327 P HA -0.032 nan 4.420 nan 0.000 0.218 327 P C -0.450 176.773 177.300 -0.129 0.000 1.149 327 P CA 1.072 64.149 63.100 -0.037 0.000 0.817 327 P CB 0.237 31.943 31.700 0.009 0.000 0.785 328 N N 0.283 118.887 118.700 -0.160 0.000 3.083 328 N HA 0.056 4.610 4.740 -0.310 0.000 0.260 328 N C 0.303 175.716 175.510 -0.161 0.000 1.163 328 N CA -0.278 52.657 53.050 -0.191 0.000 1.060 328 N CB -0.285 38.171 38.487 -0.051 0.000 1.345 328 N HN 0.343 nan 8.380 nan 0.000 0.515 329 Y N -0.624 119.533 120.300 -0.239 0.000 2.490 329 Y HA 0.208 4.572 4.550 -0.309 0.000 0.281 329 Y C -0.345 175.536 175.900 -0.032 0.000 1.174 329 Y CA -0.808 57.179 58.100 -0.189 0.000 1.295 329 Y CB 0.021 38.249 38.460 -0.387 0.000 1.062 329 Y HN 0.076 nan 8.280 nan 0.000 0.522 330 D N -2.067 118.197 120.400 -0.226 0.000 2.610 330 D HA 0.154 4.609 4.640 -0.310 0.000 0.271 330 D C 0.490 176.817 176.300 0.045 0.000 1.174 330 D CA -0.754 53.238 54.000 -0.014 0.000 0.949 330 D CB 0.596 41.329 40.800 -0.111 0.000 1.430 330 D HN -0.095 nan 8.370 nan 0.000 0.467 331 E N 0.066 120.338 120.200 0.120 0.000 2.106 331 E HA -0.154 4.010 4.350 -0.310 0.000 0.192 331 E C 1.522 178.089 176.600 -0.056 0.000 0.984 331 E CA 0.867 57.393 56.400 0.211 0.000 0.806 331 E CB -0.064 29.884 29.700 0.413 0.000 0.750 331 E HN 0.602 nan 8.360 nan 0.000 0.458 332 K N 0.404 120.447 120.400 -0.594 0.000 2.063 332 K HA -0.200 3.934 4.320 -0.310 0.000 0.208 332 K C 1.985 178.292 176.600 -0.489 0.000 1.048 332 K CA 1.472 57.151 56.287 -1.014 0.000 0.928 332 K CB -0.126 31.397 32.500 -1.628 0.000 0.713 332 K HN 0.127 nan 8.250 nan 0.000 0.442 333 H N -1.365 117.469 119.070 -0.394 0.000 2.353 333 H HA -0.158 4.211 4.556 -0.310 0.000 0.300 333 H C 1.805 177.079 175.328 -0.090 0.000 1.090 333 H CA 2.074 57.966 56.048 -0.260 0.000 1.327 333 H CB -0.327 29.215 29.762 -0.366 0.000 1.383 333 H HN 0.283 nan 8.280 nan 0.000 0.508 334 Y N 1.089 121.348 120.300 -0.068 0.000 2.097 334 Y HA -0.217 4.146 4.550 -0.312 0.000 0.282 334 Y C 2.148 178.009 175.900 -0.064 0.000 1.152 334 Y CA 1.513 59.574 58.100 -0.066 0.000 1.136 334 Y CB -0.849 37.575 38.460 -0.060 0.000 0.975 334 Y HN 0.160 nan 8.280 nan 0.000 0.498 335 I N 0.289 120.644 120.570 -0.359 0.000 2.286 335 I HA -0.270 3.714 4.170 -0.310 0.000 0.248 335 I C 2.322 178.278 176.117 -0.269 0.000 1.115 335 I CA 1.645 62.563 61.300 -0.636 0.000 1.392 335 I CB -0.438 37.077 38.000 -0.808 0.000 1.065 335 I HN 0.279 nan 8.210 nan 0.000 0.418 336 E N 0.752 120.898 120.200 -0.090 0.000 2.153 336 E HA -0.199 3.965 4.350 -0.310 0.000 0.194 336 E C 2.256 178.915 176.600 0.098 0.000 0.988 336 E CA 1.217 57.676 56.400 0.098 0.000 0.811 336 E CB -0.082 29.634 29.700 0.028 0.000 0.746 336 E HN 0.535 nan 8.360 nan 0.000 0.466 337 A N 0.510 123.374 122.820 0.073 0.000 1.935 337 A HA -0.081 4.053 4.320 -0.310 0.000 0.214 337 A C 1.809 179.497 177.584 0.173 0.000 1.178 337 A CA 0.425 52.533 52.037 0.119 0.000 0.640 337 A CB -0.286 18.795 19.000 0.135 0.000 0.825 337 A HN 0.239 nan 8.150 nan 0.000 0.447 338 F N 1.065 120.973 119.950 -0.070 0.000 2.187 338 F HA 0.012 4.351 4.527 -0.313 0.000 0.295 338 F C 2.197 177.940 175.800 -0.096 0.000 1.091 338 F CA 1.280 59.237 58.000 -0.073 0.000 1.308 338 F CB -0.517 38.348 39.000 -0.225 0.000 1.030 338 F HN 0.240 nan 8.300 nan 0.000 0.487 339 R N 1.197 121.585 120.500 -0.187 0.000 2.094 339 R HA -0.132 4.022 4.340 -0.310 0.000 0.239 339 R C -0.902 175.225 176.300 -0.287 0.000 1.137 339 R CA 2.149 58.016 56.100 -0.387 0.000 0.943 339 R CB -2.058 27.776 30.300 -0.776 0.000 0.850 339 R HN 0.165 nan 8.270 nan 0.000 0.433 340 P HA -0.121 nan 4.420 nan 0.000 0.216 340 P C 1.168 178.455 177.300 -0.022 0.000 1.150 340 P CA 1.386 64.456 63.100 -0.050 0.000 0.837 340 P CB -0.093 31.628 31.700 0.034 0.000 0.786 341 L N -1.872 119.364 121.223 0.020 0.000 2.093 341 L HA -0.130 4.024 4.340 -0.310 0.000 0.208 341 L C 2.529 179.414 176.870 0.025 0.000 1.085 341 L CA 1.160 56.039 54.840 0.064 0.000 0.755 341 L CB -0.969 41.186 42.059 0.159 0.000 0.904 341 L HN -0.086 nan 8.230 nan 0.000 0.435 342 L N -0.447 120.725 121.223 -0.085 0.000 2.017 342 L HA -0.233 3.921 4.340 -0.310 0.000 0.208 342 L C 2.640 179.456 176.870 -0.089 0.000 1.073 342 L CA 1.496 56.246 54.840 -0.149 0.000 0.745 342 L CB -0.466 41.296 42.059 -0.495 0.000 0.894 342 L HN 0.289 nan 8.230 nan 0.000 0.432 343 E N 0.236 120.351 120.200 -0.141 0.000 2.110 343 E HA -0.248 3.916 4.350 -0.310 0.000 0.193 343 E C 2.151 178.748 176.600 -0.006 0.000 0.988 343 E CA 1.173 57.522 56.400 -0.086 0.000 0.804 343 E CB -0.031 29.597 29.700 -0.119 0.000 0.745 343 E HN 0.454 nan 8.360 nan 0.000 0.458 344 A N 0.683 123.507 122.820 0.007 0.000 2.070 344 A HA -0.099 4.035 4.320 -0.310 0.000 0.220 344 A C 1.802 179.417 177.584 0.053 0.000 1.159 344 A CA 1.020 53.077 52.037 0.033 0.000 0.656 344 A CB -0.224 18.799 19.000 0.038 0.000 0.800 344 A HN 0.147 nan 8.150 nan 0.000 0.453 345 R N -1.471 119.069 120.500 0.068 0.000 2.466 345 R HA 0.305 4.460 4.340 -0.310 0.000 0.279 345 R C 1.004 177.381 176.300 0.128 0.000 0.976 345 R CA 0.461 56.617 56.100 0.094 0.000 1.081 345 R CB 0.095 30.461 30.300 0.110 0.000 1.215 345 R HN 0.588 nan 8.270 nan 0.000 0.546 346 G N 0.909 109.784 108.800 0.125 0.000 2.157 346 G HA2 -0.276 3.498 3.960 -0.310 0.000 0.239 346 G HA3 -0.276 3.498 3.960 -0.310 0.000 0.239 346 G C -0.360 174.714 174.900 0.289 0.000 0.982 346 G CA -0.318 44.885 45.100 0.172 0.000 0.650 346 G HN 0.322 nan 8.290 nan 0.000 0.527 347 F N 2.913 122.846 119.950 -0.029 0.000 2.532 347 F HA 0.578 4.918 4.527 -0.311 0.000 0.365 347 F C -2.388 173.224 175.800 -0.312 0.000 1.112 347 F CA -3.585 54.252 58.000 -0.272 0.000 1.082 347 F CB 1.971 40.757 39.000 -0.357 0.000 1.319 347 F HN -0.054 nan 8.300 nan 0.000 0.457 348 P HA 0.196 nan 4.420 nan 0.000 0.214 348 P C -0.265 176.767 177.300 -0.447 0.000 1.826 348 P CA 0.017 62.961 63.100 -0.260 0.000 0.977 348 P CB -0.059 31.585 31.700 -0.093 0.000 1.930 349 A N 2.687 124.954 122.820 -0.920 0.000 2.548 349 A HA 0.087 4.221 4.320 -0.310 0.000 0.247 349 A C 0.659 177.835 177.584 -0.680 0.000 1.067 349 A CA 0.202 51.550 52.037 -1.148 0.000 0.757 349 A CB -0.036 17.810 19.000 -1.923 0.000 0.996 349 A HN 0.314 nan 8.150 nan 0.000 0.504 350 Q N 0.842 120.372 119.800 -0.450 0.000 2.230 350 Q HA 0.564 4.718 4.340 -0.310 0.000 0.248 350 Q C -1.195 174.682 176.000 -0.204 0.000 0.915 350 Q CA 0.141 55.864 55.803 -0.133 0.000 0.900 350 Q CB 1.355 30.106 28.738 0.022 0.000 1.229 350 Q HN 0.617 nan 8.270 nan 0.000 0.439 351 F N 1.289 121.200 119.950 -0.066 0.000 2.556 351 F HA 0.557 4.900 4.527 -0.306 0.000 0.327 351 F C 0.471 176.118 175.800 -0.254 0.000 1.059 351 F CA -1.052 56.879 58.000 -0.116 0.000 0.953 351 F CB 1.269 40.165 39.000 -0.173 0.000 1.227 351 F HN 0.343 nan 8.300 nan 0.000 0.478 352 I N -0.184 120.271 120.570 -0.192 0.000 2.608 352 I HA 0.835 4.819 4.170 -0.310 0.000 0.295 352 I C -1.643 174.382 176.117 -0.153 0.000 1.049 352 I CA -1.052 60.013 61.300 -0.392 0.000 1.063 352 I CB 1.993 39.590 38.000 -0.671 0.000 1.248 352 I HN 0.205 nan 8.210 nan 0.000 0.424 353 V N 3.573 123.427 119.914 -0.100 0.000 2.531 353 V HA 0.303 4.237 4.120 -0.310 0.000 0.301 353 V C -0.552 175.636 176.094 0.157 0.000 1.034 353 V CA -0.363 61.998 62.300 0.101 0.000 0.865 353 V CB 1.626 33.599 31.823 0.251 0.000 0.995 353 V HN 0.779 nan 8.190 nan 0.000 0.424 354 D N 3.649 124.123 120.400 0.122 0.000 2.383 354 D HA 0.218 4.672 4.640 -0.310 0.000 0.252 354 D C 0.335 176.724 176.300 0.148 0.000 1.166 354 D CA 0.278 54.353 54.000 0.125 0.000 0.879 354 D CB 1.315 42.147 40.800 0.053 0.000 1.164 354 D HN 0.494 nan 8.370 nan 0.000 0.462 355 Q N 2.319 122.218 119.800 0.165 0.000 2.093 355 Q HA 0.180 4.334 4.340 -0.310 0.000 0.217 355 Q C 1.492 177.438 176.000 -0.090 0.000 0.785 355 Q CA -0.125 55.741 55.803 0.105 0.000 1.038 355 Q CB 1.227 30.045 28.738 0.133 0.000 1.190 355 Q HN 0.660 nan 8.270 nan 0.000 0.468 356 G N 1.146 109.743 108.800 -0.338 0.000 2.462 356 G HA2 -0.223 3.551 3.960 -0.310 0.000 0.220 356 G HA3 -0.223 3.551 3.960 -0.310 0.000 0.220 356 G C 1.243 175.827 174.900 -0.527 0.000 1.121 356 G CA 0.402 44.892 45.100 -1.017 0.000 0.758 356 G HN 0.144 nan 8.290 nan 0.000 0.559 357 R N -0.282 120.093 120.500 -0.208 0.000 2.690 357 R HA 0.273 4.427 4.340 -0.310 0.000 0.419 357 R C 0.545 176.889 176.300 0.074 0.000 1.090 357 R CA -0.069 55.998 56.100 -0.055 0.000 1.064 357 R CB 0.822 31.172 30.300 0.084 0.000 1.391 357 R HN 0.133 nan 8.270 nan 0.000 0.586 358 S N -0.361 115.361 115.700 0.037 0.000 2.554 358 S HA 0.075 4.359 4.470 -0.310 0.000 0.226 358 S C 1.600 176.245 174.600 0.076 0.000 0.980 358 S CA 0.051 58.309 58.200 0.096 0.000 0.939 358 S CB 1.097 64.360 63.200 0.106 0.000 0.832 358 S HN 0.578 nan 8.310 nan 0.000 0.486 359 G N 1.954 110.786 108.800 0.052 0.000 2.418 359 G HA2 -0.149 3.625 3.960 -0.310 0.000 0.217 359 G HA3 -0.149 3.625 3.960 -0.310 0.000 0.217 359 G C 0.598 175.515 174.900 0.029 0.000 1.158 359 G CA 0.573 45.704 45.100 0.051 0.000 0.771 359 G HN 0.378 nan 8.290 nan 0.000 0.545 360 K N 0.899 121.304 120.400 0.008 0.000 2.263 360 K HA 0.326 4.460 4.320 -0.310 0.000 0.272 360 K C -0.789 175.821 176.600 0.017 0.000 1.033 360 K CA -0.367 55.917 56.287 -0.006 0.000 0.884 360 K CB 0.594 33.066 32.500 -0.047 0.000 1.107 360 K HN 0.017 nan 8.250 nan 0.000 0.460 361 Q N 3.525 123.336 119.800 0.019 0.000 2.323 361 Q HA 0.398 4.552 4.340 -0.310 0.000 0.271 361 Q C -2.270 173.728 176.000 -0.004 0.000 1.048 361 Q CA -2.029 53.792 55.803 0.031 0.000 0.792 361 Q CB 1.541 30.302 28.738 0.038 0.000 1.280 361 Q HN 0.609 nan 8.270 nan 0.000 0.441 362 P HA 0.162 nan 4.420 nan 0.000 0.273 362 P C 0.077 177.439 177.300 0.104 0.000 1.250 362 P CA -0.252 62.883 63.100 0.059 0.000 0.793 362 P CB 0.396 32.105 31.700 0.015 0.000 1.011 363 T N -3.161 111.501 114.554 0.180 0.000 2.793 363 T HA 0.363 4.527 4.350 -0.310 0.000 0.299 363 T C 1.243 175.910 174.700 -0.055 0.000 1.038 363 T CA -0.010 62.080 62.100 -0.017 0.000 0.948 363 T CB 0.042 68.817 68.868 -0.155 0.000 1.231 363 T HN 0.396 nan 8.240 nan 0.000 0.538 364 G N -0.682 108.024 108.800 -0.158 0.000 3.141 364 G HA2 0.170 3.944 3.960 -0.310 0.000 0.218 364 G HA3 0.170 3.944 3.960 -0.310 0.000 0.218 364 G C 0.365 175.164 174.900 -0.169 0.000 1.170 364 G CA -0.386 44.636 45.100 -0.130 0.000 0.769 364 G HN 0.716 nan 8.290 nan 0.000 0.546 365 Q N 0.407 120.012 119.800 -0.326 0.000 2.300 365 Q HA 0.155 4.310 4.340 -0.310 0.000 0.280 365 Q C 0.906 176.755 176.000 -0.253 0.000 1.033 365 Q CA -0.056 55.527 55.803 -0.366 0.000 0.903 365 Q CB 1.006 29.339 28.738 -0.676 0.000 1.195 365 Q HN -0.022 nan 8.270 nan 0.000 0.386 366 K N 1.769 122.131 120.400 -0.064 0.000 2.186 366 K HA 0.062 4.197 4.320 -0.310 0.000 0.202 366 K C -0.066 176.489 176.600 -0.075 0.000 1.052 366 K CA 1.059 57.347 56.287 0.002 0.000 0.965 366 K CB 0.466 33.028 32.500 0.103 0.000 0.746 366 K HN 0.610 nan 8.250 nan 0.000 0.457 367 E N -1.224 118.768 120.200 -0.348 0.000 2.317 367 E HA 0.060 4.224 4.350 -0.310 0.000 0.270 367 E C -0.338 176.135 176.600 -0.210 0.000 0.885 367 E CA -0.607 55.581 56.400 -0.352 0.000 0.760 367 E CB 1.385 30.719 29.700 -0.611 0.000 1.227 367 E HN -0.073 nan 8.360 nan 0.000 0.434 368 W N 2.511 123.775 121.300 -0.059 0.000 2.374 368 W HA -0.015 4.461 4.660 -0.307 0.000 0.288 368 W C 1.562 178.145 176.519 0.106 0.000 1.218 368 W CA 1.863 59.256 57.345 0.081 0.000 1.245 368 W CB -0.302 29.343 29.460 0.309 0.000 1.126 368 W HN 0.749 nan 8.180 nan 0.000 0.545 369 G N -1.599 107.371 108.800 0.284 0.000 2.848 369 G HA2 -0.120 3.654 3.960 -0.310 0.000 0.208 369 G HA3 -0.120 3.654 3.960 -0.310 0.000 0.208 369 G C -0.015 175.096 174.900 0.353 0.000 1.152 369 G CA -0.285 44.971 45.100 0.260 0.000 0.789 369 G HN 0.327 nan 8.290 nan 0.000 0.531 370 H N 0.629 119.793 119.070 0.156 0.000 3.067 370 H HA 0.084 4.453 4.556 -0.311 0.000 0.265 370 H C 0.718 176.071 175.328 0.041 0.000 1.234 370 H CA -0.844 55.207 56.048 0.005 0.000 1.452 370 H CB 0.331 30.069 29.762 -0.041 0.000 1.527 370 H HN 0.622 nan 8.280 nan 0.000 0.486 371 W N 1.891 123.272 121.300 0.135 0.000 3.177 371 W HA 0.172 4.652 4.660 -0.301 0.000 0.309 371 W C -0.232 176.378 176.519 0.151 0.000 1.224 371 W CA -0.517 56.920 57.345 0.154 0.000 1.718 371 W CB -0.531 28.898 29.460 -0.052 0.000 1.078 371 W HN 0.342 nan 8.180 nan 0.000 0.618 372 c N 5.396 123.797 118.600 -0.330 0.000 2.303 372 c HA 0.229 4.613 4.570 -0.310 0.000 0.341 372 c C 0.903 174.945 174.090 -0.079 0.000 1.244 372 c CA -0.422 55.756 56.329 -0.251 0.000 1.765 372 c CB -1.410 40.598 42.510 -0.837 0.000 2.379 372 c HN 0.359 nan 8.230 nan 0.000 0.530 373 N N 3.613 122.311 118.700 -0.004 0.000 2.686 373 N HA -0.209 4.345 4.740 -0.310 0.000 0.261 373 N C -0.015 175.526 175.510 0.050 0.000 1.001 373 N CA 1.245 54.200 53.050 -0.158 0.000 0.764 373 N CB -1.026 37.449 38.487 -0.020 0.000 0.898 373 N HN 0.983 nan 8.380 nan 0.000 0.544 374 A N 0.502 123.318 122.820 -0.006 0.000 2.477 374 A HA 0.402 4.536 4.320 -0.310 0.000 0.246 374 A C 1.231 178.740 177.584 -0.125 0.000 1.078 374 A CA -0.544 51.353 52.037 -0.232 0.000 0.770 374 A CB 0.207 18.717 19.000 -0.817 0.000 1.011 374 A HN 0.503 nan 8.150 nan 0.000 0.494 375 I N -0.256 120.232 120.570 -0.137 0.000 2.945 375 I HA 0.612 4.596 4.170 -0.310 0.000 0.292 375 I C 1.082 177.067 176.117 -0.221 0.000 1.093 375 I CA 0.164 61.369 61.300 -0.158 0.000 1.336 375 I CB 0.427 38.361 38.000 -0.109 0.000 1.435 375 I HN 1.178 nan 8.210 nan 0.000 0.593 376 G N 2.328 110.995 108.800 -0.222 0.000 2.221 376 G HA2 -0.218 3.556 3.960 -0.310 0.000 0.265 376 G HA3 -0.218 3.556 3.960 -0.310 0.000 0.265 376 G C 0.103 174.881 174.900 -0.203 0.000 1.041 376 G CA 0.432 45.417 45.100 -0.191 0.000 0.807 376 G HN 1.296 nan 8.290 nan 0.000 0.502 377 T N -2.389 112.001 114.554 -0.273 0.000 2.932 377 T HA 0.880 5.044 4.350 -0.310 0.000 0.289 377 T C 0.292 174.825 174.700 -0.278 0.000 1.039 377 T CA 0.034 61.998 62.100 -0.227 0.000 1.024 377 T CB 2.917 71.671 68.868 -0.189 0.000 1.090 377 T HN 1.604 nan 8.240 nan 0.000 0.496 378 G N 0.429 109.109 108.800 -0.200 0.000 2.660 378 G HA2 0.585 4.359 3.960 -0.310 0.000 0.294 378 G HA3 0.585 4.359 3.960 -0.310 0.000 0.294 378 G C -1.222 173.568 174.900 -0.183 0.000 1.369 378 G CA -0.987 43.971 45.100 -0.237 0.000 0.912 378 G HN 0.588 nan 8.290 nan 0.000 0.479 379 F N 0.877 120.803 119.950 -0.040 0.000 2.607 379 F HA 0.399 4.739 4.527 -0.312 0.000 0.374 379 F C 1.406 177.238 175.800 0.055 0.000 1.104 379 F CA 1.148 59.129 58.000 -0.032 0.000 1.296 379 F CB 0.912 40.082 39.000 0.283 0.000 1.085 379 F HN 0.539 nan 8.300 nan 0.000 0.584 380 G N 2.716 111.643 108.800 0.213 0.000 2.736 380 G HA2 0.457 4.232 3.960 -0.310 0.000 0.229 380 G HA3 0.457 4.232 3.960 -0.310 0.000 0.229 380 G C -0.373 174.726 174.900 0.332 0.000 1.380 380 G CA -1.121 44.098 45.100 0.199 0.000 1.040 380 G HN 0.472 nan 8.290 nan 0.000 0.568 381 M N 1.117 120.827 119.600 0.183 0.000 2.248 381 M HA 0.084 4.378 4.480 -0.310 0.000 0.343 381 M C 0.371 176.860 176.300 0.316 0.000 1.243 381 M CA 0.047 55.416 55.300 0.115 0.000 1.025 381 M CB 0.302 32.822 32.600 -0.134 0.000 1.759 381 M HN 0.269 nan 8.290 nan 0.000 0.452 382 R N 2.880 123.452 120.500 0.120 0.000 2.641 382 R HA 0.326 4.480 4.340 -0.310 0.000 0.269 382 R C -2.425 173.845 176.300 -0.050 0.000 1.074 382 R CA -2.384 53.684 56.100 -0.054 0.000 1.133 382 R CB -0.901 29.313 30.300 -0.144 0.000 1.029 382 R HN 0.334 nan 8.270 nan 0.000 0.488 383 P HA 0.025 nan 4.420 nan 0.000 0.264 383 P C -0.230 177.064 177.300 -0.010 0.000 1.183 383 P CA 0.575 63.645 63.100 -0.050 0.000 0.763 383 P CB 0.613 32.255 31.700 -0.096 0.000 0.807 384 T N 0.890 115.451 114.554 0.011 0.000 2.886 384 T HA 0.533 4.697 4.350 -0.310 0.000 0.330 384 T C 0.310 174.956 174.700 -0.090 0.000 1.488 384 T CA -0.091 62.009 62.100 -0.001 0.000 1.054 384 T CB 0.799 69.688 68.868 0.035 0.000 1.348 384 T HN 0.129 nan 8.240 nan 0.000 0.489 385 A N 2.855 125.650 122.820 -0.042 0.000 2.218 385 A HA 0.315 4.449 4.320 -0.310 0.000 0.209 385 A C 0.671 178.205 177.584 -0.084 0.000 1.168 385 A CA 0.214 52.212 52.037 -0.066 0.000 0.804 385 A CB -0.490 18.556 19.000 0.077 0.000 0.834 385 A HN 0.779 nan 8.150 nan 0.000 0.482 386 N N 0.543 119.212 118.700 -0.051 0.000 2.918 386 N HA 0.204 4.758 4.740 -0.310 0.000 0.247 386 N C 0.836 176.325 175.510 -0.034 0.000 1.117 386 N CA 0.418 53.447 53.050 -0.035 0.000 1.005 386 N CB 0.891 39.377 38.487 -0.002 0.000 1.297 386 N HN 0.344 nan 8.380 nan 0.000 0.513 387 T N -2.322 112.152 114.554 -0.132 0.000 3.057 387 T HA 0.160 4.324 4.350 -0.310 0.000 0.254 387 T C 1.610 176.313 174.700 0.004 0.000 1.094 387 T CA 0.362 62.358 62.100 -0.174 0.000 1.088 387 T CB 0.053 68.487 68.868 -0.724 0.000 0.934 387 T HN 0.418 nan 8.240 nan 0.000 0.497 388 G N 1.096 109.899 108.800 0.004 0.000 2.153 388 G HA2 -0.246 3.529 3.960 -0.310 0.000 0.252 388 G HA3 -0.246 3.529 3.960 -0.310 0.000 0.252 388 G C -0.106 174.832 174.900 0.063 0.000 0.994 388 G CA 0.364 45.491 45.100 0.046 0.000 0.698 388 G HN 0.875 nan 8.290 nan 0.000 0.521 389 H N 0.195 119.225 119.070 -0.067 0.000 2.840 389 H HA 0.300 4.671 4.556 -0.309 0.000 0.340 389 H C 1.532 176.801 175.328 -0.098 0.000 1.004 389 H CA 0.159 56.173 56.048 -0.057 0.000 1.288 389 H CB 1.209 30.991 29.762 0.034 0.000 1.607 389 H HN 0.395 nan 8.280 nan 0.000 0.522 390 Q N 3.065 122.783 119.800 -0.138 0.000 2.197 390 Q HA -0.177 3.977 4.340 -0.310 0.000 0.207 390 Q C 0.082 176.229 176.000 0.245 0.000 0.984 390 Q CA 1.618 57.413 55.803 -0.012 0.000 0.869 390 Q CB -0.068 28.585 28.738 -0.142 0.000 0.906 390 Q HN 0.505 nan 8.270 nan 0.000 0.426 391 Y N 0.547 121.047 120.300 0.335 0.000 2.482 391 Y HA 0.270 4.634 4.550 -0.309 0.000 0.270 391 Y C 0.492 176.456 175.900 0.105 0.000 1.152 391 Y CA -0.803 57.414 58.100 0.194 0.000 1.292 391 Y CB 0.740 39.295 38.460 0.158 0.000 1.070 391 Y HN -0.118 nan 8.280 nan 0.000 0.528 392 V N 1.281 121.278 119.914 0.139 0.000 2.334 392 V HA 0.178 4.112 4.120 -0.310 0.000 0.281 392 V C 0.364 176.328 176.094 -0.218 0.000 1.016 392 V CA -0.830 61.383 62.300 -0.145 0.000 0.832 392 V CB 1.540 33.047 31.823 -0.526 0.000 0.999 392 V HN 0.044 nan 8.190 nan 0.000 0.439 393 D N 3.347 123.652 120.400 -0.157 0.000 2.178 393 D HA 0.162 4.616 4.640 -0.310 0.000 0.202 393 D C 0.759 176.804 176.300 -0.425 0.000 0.974 393 D CA 1.577 55.492 54.000 -0.143 0.000 0.841 393 D CB 0.548 41.398 40.800 0.084 0.000 0.953 393 D HN 0.733 nan 8.370 nan 0.000 0.478 394 A N -0.834 121.566 122.820 -0.700 0.000 2.597 394 A HA 0.487 4.621 4.320 -0.310 0.000 0.292 394 A C -1.642 175.451 177.584 -0.819 0.000 1.057 394 A CA -0.743 50.775 52.037 -0.866 0.000 0.674 394 A CB 0.460 18.581 19.000 -1.466 0.000 1.278 394 A HN -0.095 nan 8.150 nan 0.000 0.416 395 F N 0.793 120.519 119.950 -0.374 0.000 2.404 395 F HA 0.602 4.943 4.527 -0.310 0.000 0.339 395 F C 0.731 176.458 175.800 -0.122 0.000 1.105 395 F CA -0.199 57.664 58.000 -0.230 0.000 1.087 395 F CB 1.910 40.805 39.000 -0.174 0.000 1.143 395 F HN 0.633 nan 8.300 nan 0.000 0.491 396 V N -1.008 119.038 119.914 0.219 0.000 3.167 396 V HA 0.589 4.523 4.120 -0.310 0.000 0.310 396 V C -1.912 174.523 176.094 0.569 0.000 1.207 396 V CA -1.138 61.349 62.300 0.313 0.000 1.059 396 V CB 2.220 34.223 31.823 0.299 0.000 1.079 396 V HN 0.598 nan 8.190 nan 0.000 0.446 397 W N 1.034 122.483 121.300 0.249 0.000 2.363 397 W HA 0.759 5.231 4.660 -0.314 0.000 0.314 397 W C 0.445 177.150 176.519 0.310 0.000 0.994 397 W CA -1.161 56.325 57.345 0.235 0.000 1.449 397 W CB 0.956 30.538 29.460 0.202 0.000 1.248 397 W HN 0.458 nan 8.180 nan 0.000 0.409 398 V N 1.616 121.731 119.914 0.335 0.000 2.341 398 V HA -0.053 3.881 4.120 -0.310 0.000 0.240 398 V C 0.983 177.396 176.094 0.531 0.000 1.035 398 V CA 0.859 63.276 62.300 0.195 0.000 1.033 398 V CB -0.512 31.170 31.823 -0.235 0.000 0.678 398 V HN 0.095 nan 8.190 nan 0.000 0.464 399 K N 2.771 123.419 120.400 0.413 0.000 2.316 399 K HA 0.223 4.357 4.320 -0.310 0.000 0.289 399 K C -2.827 173.929 176.600 0.259 0.000 1.070 399 K CA -2.277 54.202 56.287 0.320 0.000 0.928 399 K CB 0.720 33.272 32.500 0.086 0.000 1.039 399 K HN 0.153 nan 8.250 nan 0.000 0.480 400 P HA 0.132 nan 4.420 nan 0.000 0.274 400 P C -0.328 177.219 177.300 0.412 0.000 1.291 400 P CA -0.291 63.013 63.100 0.339 0.000 0.815 400 P CB 0.935 32.878 31.700 0.405 0.000 0.897 401 G N 2.643 111.687 108.800 0.406 0.000 2.305 401 G HA2 0.313 4.087 3.960 -0.310 0.000 0.243 401 G HA3 0.313 4.087 3.960 -0.310 0.000 0.243 401 G C 1.062 176.288 174.900 0.544 0.000 1.288 401 G CA 0.411 45.737 45.100 0.378 0.000 0.901 401 G HN 0.769 nan 8.290 nan 0.000 0.516 402 G N 1.744 110.674 108.800 0.217 0.000 2.307 402 G HA2 -0.203 3.571 3.960 -0.310 0.000 0.210 402 G HA3 -0.203 3.571 3.960 -0.310 0.000 0.210 402 G C 0.244 174.871 174.900 -0.456 0.000 1.005 402 G CA 0.087 45.033 45.100 -0.256 0.000 0.634 402 G HN 0.743 nan 8.290 nan 0.000 0.496 403 E N 0.628 120.844 120.200 0.026 0.000 2.229 403 E HA 0.454 4.618 4.350 -0.310 0.000 0.283 403 E C 0.375 176.992 176.600 0.028 0.000 1.030 403 E CA -0.446 56.036 56.400 0.135 0.000 0.836 403 E CB 1.686 31.554 29.700 0.281 0.000 1.068 403 E HN 0.295 nan 8.360 nan 0.000 0.401 404 C N 3.155 122.487 119.300 0.052 0.000 2.679 404 C HA -0.034 4.240 4.460 -0.310 0.000 0.417 404 C C 1.259 176.237 174.990 -0.018 0.000 1.302 404 C CA -0.131 58.906 59.018 0.032 0.000 1.973 404 C CB -0.226 27.507 27.740 -0.010 0.000 2.715 404 C HN 0.765 nan 8.230 nan 0.000 0.628 405 D N 1.066 121.460 120.400 -0.009 0.000 2.346 405 D HA 0.248 4.702 4.640 -0.310 0.000 0.206 405 D C 0.690 177.061 176.300 0.118 0.000 1.001 405 D CA 1.240 55.281 54.000 0.067 0.000 0.871 405 D CB 0.356 41.260 40.800 0.172 0.000 0.943 405 D HN 0.903 nan 8.370 nan 0.000 0.518 406 G N -0.454 108.369 108.800 0.038 0.000 2.376 406 G HA2 0.160 3.934 3.960 -0.310 0.000 0.302 406 G HA3 0.160 3.934 3.960 -0.310 0.000 0.302 406 G C -0.838 174.045 174.900 -0.028 0.000 1.586 406 G CA -0.729 44.388 45.100 0.029 0.000 0.907 406 G HN -0.098 nan 8.290 nan 0.000 0.655 407 T N -0.719 113.836 114.554 0.002 0.000 2.918 407 T HA 0.440 4.604 4.350 -0.310 0.000 0.302 407 T C 1.740 176.498 174.700 0.097 0.000 1.045 407 T CA 0.826 62.926 62.100 -0.001 0.000 1.114 407 T CB 0.621 69.508 68.868 0.032 0.000 0.965 407 T HN 1.562 nan 8.240 nan 0.000 0.540 408 S N 2.111 117.836 115.700 0.042 0.000 2.556 408 S HA 0.103 4.387 4.470 -0.310 0.000 0.216 408 S C 0.464 175.094 174.600 0.050 0.000 0.970 408 S CA -0.421 57.856 58.200 0.128 0.000 0.912 408 S CB 0.011 63.230 63.200 0.032 0.000 0.790 408 S HN 0.782 nan 8.310 nan 0.000 0.504 409 D N 3.566 123.957 120.400 -0.015 0.000 2.342 409 D HA 0.073 4.527 4.640 -0.310 0.000 0.260 409 D C 1.484 177.539 176.300 -0.408 0.000 1.278 409 D CA 0.506 54.418 54.000 -0.146 0.000 0.910 409 D CB 1.254 42.004 40.800 -0.083 0.000 1.079 409 D HN 0.327 nan 8.370 nan 0.000 0.496 410 T N -0.094 114.036 114.554 -0.707 0.000 2.977 410 T HA -0.195 3.969 4.350 -0.310 0.000 0.271 410 T C 1.584 175.940 174.700 -0.573 0.000 1.105 410 T CA 1.618 62.988 62.100 -1.217 0.000 1.116 410 T CB -0.394 68.019 68.868 -0.758 0.000 0.878 410 T HN 0.416 nan 8.240 nan 0.000 0.509 411 T N -0.963 113.416 114.554 -0.291 0.000 3.081 411 T HA 0.561 4.725 4.350 -0.310 0.000 0.250 411 T C 0.900 175.564 174.700 -0.061 0.000 1.100 411 T CA 0.055 62.074 62.100 -0.135 0.000 1.038 411 T CB -0.335 68.476 68.868 -0.095 0.000 0.962 411 T HN 0.593 nan 8.240 nan 0.000 0.516 412 A N 0.919 123.712 122.820 -0.044 0.000 2.425 412 A HA 0.757 4.891 4.320 -0.310 0.000 0.249 412 A C 1.931 179.563 177.584 0.080 0.000 1.084 412 A CA 0.075 52.128 52.037 0.028 0.000 0.781 412 A CB -0.125 18.903 19.000 0.047 0.000 1.019 412 A HN 0.568 nan 8.150 nan 0.000 0.490 413 A N 2.254 125.110 122.820 0.060 0.000 1.903 413 A HA -0.196 3.938 4.320 -0.310 0.000 0.219 413 A C 1.951 179.590 177.584 0.091 0.000 1.191 413 A CA 1.877 53.954 52.037 0.067 0.000 0.638 413 A CB -0.376 18.651 19.000 0.045 0.000 0.823 413 A HN 0.833 nan 8.150 nan 0.000 0.451 414 R N -2.041 118.514 120.500 0.091 0.000 2.335 414 R HA 0.105 4.259 4.340 -0.310 0.000 0.223 414 R C -0.230 176.143 176.300 0.122 0.000 0.940 414 R CA -0.357 55.796 56.100 0.088 0.000 1.086 414 R CB -0.233 30.102 30.300 0.058 0.000 1.073 414 R HN 0.591 nan 8.270 nan 0.000 0.504 415 Y N 2.156 122.474 120.300 0.031 0.000 2.717 415 Y HA -0.095 4.270 4.550 -0.309 0.000 0.330 415 Y C 0.040 175.976 175.900 0.060 0.000 1.217 415 Y CA -0.096 58.023 58.100 0.031 0.000 1.506 415 Y CB 0.272 38.744 38.460 0.020 0.000 1.268 415 Y HN -0.033 nan 8.280 nan 0.000 0.561 416 D N 5.360 125.373 120.400 -0.645 0.000 2.308 416 D HA 0.011 4.465 4.640 -0.310 0.000 0.242 416 D C 0.446 176.118 176.300 -1.047 0.000 1.059 416 D CA -0.539 53.146 54.000 -0.524 0.000 0.830 416 D CB 0.674 41.393 40.800 -0.134 0.000 1.161 416 D HN 0.695 nan 8.370 nan 0.000 0.494 417 Y N 3.305 123.183 120.300 -0.703 0.000 2.315 417 Y HA -0.200 4.165 4.550 -0.309 0.000 0.288 417 Y C 1.452 177.064 175.900 -0.480 0.000 1.154 417 Y CA 1.501 59.279 58.100 -0.537 0.000 1.229 417 Y CB -0.862 37.456 38.460 -0.237 0.000 0.980 417 Y HN 0.489 nan 8.280 nan 0.000 0.540 418 H N -0.885 117.496 119.070 -1.148 0.000 2.457 418 H HA -0.122 4.249 4.556 -0.308 0.000 0.297 418 H C 1.784 176.661 175.328 -0.752 0.000 1.092 418 H CA 1.819 57.259 56.048 -1.014 0.000 1.309 418 H CB -0.441 28.447 29.762 -1.458 0.000 1.382 418 H HN 0.512 nan 8.280 nan 0.000 0.535 419 c N -0.276 118.009 118.600 -0.526 0.000 2.562 419 c HA 0.167 4.551 4.570 -0.310 0.000 0.266 419 c C 2.522 176.566 174.090 -0.077 0.000 1.382 419 c CA 0.754 56.903 56.329 -0.300 0.000 1.742 419 c CB -0.826 41.545 42.510 -0.231 0.000 1.812 419 c HN 0.726 nan 8.230 nan 0.000 0.559 420 G N -0.251 108.546 108.800 -0.005 0.000 3.126 420 G HA2 0.337 4.111 3.960 -0.310 0.000 0.224 420 G HA3 0.337 4.111 3.960 -0.310 0.000 0.224 420 G C 0.465 175.366 174.900 0.002 0.000 1.142 420 G CA -0.117 45.056 45.100 0.122 0.000 0.759 420 G HN 0.402 nan 8.290 nan 0.000 0.550 421 L N 0.596 121.752 121.223 -0.111 0.000 2.474 421 L HA 0.151 4.305 4.340 -0.310 0.000 0.259 421 L C 2.108 178.919 176.870 -0.098 0.000 1.232 421 L CA -0.213 54.537 54.840 -0.150 0.000 0.821 421 L CB 0.724 42.566 42.059 -0.363 0.000 1.108 421 L HN 0.437 nan 8.230 nan 0.000 0.495 422 E N 0.294 120.450 120.200 -0.073 0.000 2.204 422 E HA -0.236 3.928 4.350 -0.310 0.000 0.195 422 E C 0.413 176.991 176.600 -0.036 0.000 0.990 422 E CA 1.490 57.868 56.400 -0.036 0.000 0.821 422 E CB -0.188 29.504 29.700 -0.014 0.000 0.750 422 E HN 0.799 nan 8.360 nan 0.000 0.477 423 D N 0.845 121.214 120.400 -0.052 0.000 2.388 423 D HA 0.222 4.676 4.640 -0.310 0.000 0.221 423 D C -0.160 176.100 176.300 -0.067 0.000 1.133 423 D CA -0.157 53.816 54.000 -0.046 0.000 0.831 423 D CB 0.477 41.270 40.800 -0.012 0.000 0.962 423 D HN 0.294 nan 8.370 nan 0.000 0.502 424 A N 0.630 123.410 122.820 -0.067 0.000 2.276 424 A HA 0.524 4.658 4.320 -0.310 0.000 0.316 424 A C -0.445 177.164 177.584 0.041 0.000 1.229 424 A CA -0.824 51.190 52.037 -0.040 0.000 0.851 424 A CB 0.661 19.604 19.000 -0.095 0.000 1.165 424 A HN 0.268 nan 8.150 nan 0.000 0.513 425 L N 2.527 123.825 121.223 0.125 0.000 2.462 425 L HA 0.318 4.473 4.340 -0.310 0.000 0.272 425 L C 0.056 177.111 176.870 0.309 0.000 1.166 425 L CA 1.168 56.127 54.840 0.198 0.000 0.880 425 L CB 0.032 42.215 42.059 0.207 0.000 1.142 425 L HN 0.732 nan 8.230 nan 0.000 0.473 426 K N 5.249 125.775 120.400 0.210 0.000 2.482 426 K HA 0.632 4.766 4.320 -0.310 0.000 0.257 426 K C -2.427 174.254 176.600 0.135 0.000 0.969 426 K CA -1.677 54.699 56.287 0.149 0.000 0.842 426 K CB 1.015 33.551 32.500 0.061 0.000 1.359 426 K HN 0.483 nan 8.250 nan 0.000 0.441 427 P HA 0.331 nan 4.420 nan 0.000 0.278 427 P C -1.451 175.748 177.300 -0.167 0.000 1.238 427 P CA -0.576 62.515 63.100 -0.016 0.000 0.794 427 P CB 1.329 33.009 31.700 -0.033 0.000 0.955 428 A N 3.507 126.136 122.820 -0.318 0.000 2.350 428 A HA 0.738 4.872 4.320 -0.310 0.000 0.324 428 A C -2.441 174.835 177.584 -0.513 0.000 1.118 428 A CA -1.698 49.843 52.037 -0.826 0.000 0.783 428 A CB 1.118 19.769 19.000 -0.582 0.000 1.236 428 A HN 0.427 nan 8.150 nan 0.000 0.457 429 P HA 0.204 nan 4.420 nan 0.000 0.297 429 P C -0.463 176.742 177.300 -0.160 0.000 1.303 429 P CA -0.323 62.622 63.100 -0.258 0.000 0.753 429 P CB 0.425 32.007 31.700 -0.197 0.000 1.281 430 E N -0.879 119.280 120.200 -0.068 0.000 2.418 430 E HA 0.225 4.389 4.350 -0.310 0.000 0.261 430 E C 0.178 176.768 176.600 -0.016 0.000 1.070 430 E CA -0.004 56.381 56.400 -0.025 0.000 0.931 430 E CB 0.150 29.852 29.700 0.004 0.000 0.954 430 E HN 0.463 nan 8.360 nan 0.000 0.439 431 A N 0.946 123.766 122.820 0.000 0.000 2.561 431 A HA 0.326 4.460 4.320 -0.310 0.000 0.234 431 A C 1.349 178.939 177.584 0.010 0.000 1.055 431 A CA 0.928 52.967 52.037 0.003 0.000 0.756 431 A CB -0.363 18.644 19.000 0.011 0.000 0.986 431 A HN 0.786 nan 8.150 nan 0.000 0.505 432 G N 0.505 109.310 108.800 0.008 0.000 2.253 432 G HA2 -0.217 3.557 3.960 -0.310 0.000 0.251 432 G HA3 -0.217 3.557 3.960 -0.310 0.000 0.251 432 G C 0.310 175.297 174.900 0.146 0.000 0.998 432 G CA 0.533 45.660 45.100 0.045 0.000 0.621 432 G HN 0.902 nan 8.290 nan 0.000 0.524 433 Q N -0.522 119.355 119.800 0.129 0.000 2.260 433 Q HA 0.234 4.388 4.340 -0.310 0.000 0.242 433 Q C 0.270 176.424 176.000 0.257 0.000 0.932 433 Q CA -0.722 55.193 55.803 0.188 0.000 0.891 433 Q CB 0.880 29.684 28.738 0.109 0.000 1.222 433 Q HN 0.460 nan 8.270 nan 0.000 0.453 434 W N 3.397 124.756 121.300 0.097 0.000 2.223 434 W HA -0.008 4.464 4.660 -0.313 0.000 0.334 434 W C -0.956 175.683 176.519 0.200 0.000 1.334 434 W CA 0.075 57.486 57.345 0.110 0.000 1.246 434 W CB 0.346 29.810 29.460 0.007 0.000 1.184 434 W HN 0.375 nan 8.180 nan 0.000 0.563 435 F N 7.530 127.156 119.950 -0.540 0.000 2.451 435 F HA 0.151 4.491 4.527 -0.311 0.000 0.367 435 F C 0.773 176.319 175.800 -0.424 0.000 1.100 435 F CA -1.525 56.285 58.000 -0.317 0.000 1.171 435 F CB -0.367 38.514 39.000 -0.198 0.000 1.405 435 F HN 0.417 nan 8.300 nan 0.000 0.482 436 N N 2.411 121.111 118.700 0.000 0.000 2.104 436 N HA -0.206 4.348 4.740 -0.310 0.000 0.190 436 N C 1.435 176.988 175.510 0.070 0.000 1.024 436 N CA 1.953 55.046 53.050 0.071 0.000 0.853 436 N CB 0.325 38.996 38.487 0.307 0.000 1.008 436 N HN 0.533 nan 8.380 nan 0.000 0.424 437 E N -1.003 119.234 120.200 0.063 0.000 2.118 437 E HA -0.184 3.980 4.350 -0.310 0.000 0.195 437 E C 1.525 177.925 176.600 -0.334 0.000 0.992 437 E CA 1.028 57.387 56.400 -0.069 0.000 0.804 437 E CB -0.383 29.354 29.700 0.061 0.000 0.741 437 E HN 0.520 nan 8.360 nan 0.000 0.458 438 Y N -0.544 119.247 120.300 -0.847 0.000 2.263 438 Y HA -0.165 4.200 4.550 -0.308 0.000 0.292 438 Y C 1.984 177.607 175.900 -0.462 0.000 1.130 438 Y CA 1.243 58.848 58.100 -0.824 0.000 1.179 438 Y CB -0.168 37.556 38.460 -1.225 0.000 0.998 438 Y HN 0.101 nan 8.280 nan 0.000 0.532 439 F N 0.306 120.035 119.950 -0.370 0.000 2.095 439 F HA -0.270 4.071 4.527 -0.311 0.000 0.298 439 F C 1.986 177.694 175.800 -0.154 0.000 1.104 439 F CA 1.867 59.735 58.000 -0.220 0.000 1.232 439 F CB -0.652 38.276 39.000 -0.121 0.000 0.987 439 F HN 0.005 nan 8.300 nan 0.000 0.475 440 I N 0.246 120.756 120.570 -0.099 0.000 2.226 440 I HA -0.339 3.645 4.170 -0.310 0.000 0.245 440 I C 2.613 178.554 176.117 -0.293 0.000 1.100 440 I CA 1.755 62.961 61.300 -0.155 0.000 1.374 440 I CB -0.720 37.273 38.000 -0.011 0.000 1.057 440 I HN 0.343 nan 8.210 nan 0.000 0.413 441 Q N 1.375 120.936 119.800 -0.397 0.000 2.030 441 Q HA -0.234 3.920 4.340 -0.310 0.000 0.204 441 Q C 2.416 178.105 176.000 -0.519 0.000 0.986 441 Q CA 1.837 57.363 55.803 -0.461 0.000 0.843 441 Q CB -0.170 28.184 28.738 -0.640 0.000 0.904 441 Q HN 0.500 nan 8.270 nan 0.000 0.420 442 L N 0.356 121.132 121.223 -0.746 0.000 2.043 442 L HA -0.242 3.912 4.340 -0.310 0.000 0.212 442 L C 2.593 179.112 176.870 -0.586 0.000 1.075 442 L CA 0.802 55.100 54.840 -0.904 0.000 0.752 442 L CB -0.497 40.598 42.059 -1.607 0.000 0.891 442 L HN 0.333 nan 8.230 nan 0.000 0.432 443 L N -0.264 120.712 121.223 -0.411 0.000 2.046 443 L HA -0.182 3.972 4.340 -0.310 0.000 0.208 443 L C 2.771 179.636 176.870 -0.008 0.000 1.077 443 L CA 1.699 56.512 54.840 -0.044 0.000 0.747 443 L CB -0.506 41.412 42.059 -0.234 0.000 0.896 443 L HN 0.102 nan 8.230 nan 0.000 0.432 444 R N -0.535 119.903 120.500 -0.104 0.000 2.092 444 R HA -0.090 4.064 4.340 -0.310 0.000 0.231 444 R C 1.359 177.630 176.300 -0.048 0.000 1.119 444 R CA 1.640 57.703 56.100 -0.062 0.000 0.970 444 R CB -0.570 29.675 30.300 -0.092 0.000 0.864 444 R HN 0.554 nan 8.270 nan 0.000 0.440 445 N N 0.547 119.188 118.700 -0.099 0.000 2.314 445 N HA 0.118 4.672 4.740 -0.310 0.000 0.200 445 N C -0.396 175.107 175.510 -0.011 0.000 1.135 445 N CA -0.496 52.507 53.050 -0.078 0.000 0.835 445 N CB 0.595 38.995 38.487 -0.146 0.000 0.989 445 N HN 0.140 nan 8.380 nan 0.000 0.478 446 A N 1.453 124.324 122.820 0.085 0.000 2.540 446 A HA 0.106 4.240 4.320 -0.310 0.000 0.239 446 A C 0.197 177.840 177.584 0.098 0.000 1.061 446 A CA 0.432 52.593 52.037 0.207 0.000 0.758 446 A CB 0.059 19.337 19.000 0.462 0.000 0.991 446 A HN 0.364 nan 8.150 nan 0.000 0.502 447 N N 1.954 120.700 118.700 0.078 0.000 2.542 447 N HA 0.461 5.016 4.740 -0.310 0.000 0.288 447 N C -3.140 172.371 175.510 0.002 0.000 1.115 447 N CA -1.426 51.634 53.050 0.018 0.000 0.924 447 N CB 2.301 40.798 38.487 0.017 0.000 1.526 447 N HN 0.335 nan 8.380 nan 0.000 0.515 448 P HA 0.294 nan 4.420 nan 0.000 0.272 448 P C -2.668 174.538 177.300 -0.157 0.000 1.230 448 P CA -0.872 62.174 63.100 -0.090 0.000 0.788 448 P CB -0.250 31.385 31.700 -0.108 0.000 0.949 449 P HA 0.138 nan 4.420 nan 0.000 0.272 449 P C -1.748 175.468 177.300 -0.139 0.000 1.230 449 P CA -0.065 63.010 63.100 -0.042 0.000 0.788 449 P CB 0.546 32.254 31.700 0.013 0.000 0.949 450 F N 0.000 119.989 119.950 0.065 0.000 2.286 450 F HA 0.000 4.341 4.527 -0.311 0.000 0.279 450 F CA 0.000 58.031 58.000 0.052 0.000 1.383 450 F CB 0.000 39.033 39.000 0.056 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574