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 2vfk_1_A DATA FIRST_RESID 88 DATA SEQUENCE YQPNYFLSIP ITNKKITAGI KVLQNSILRQ DNRLTKAMVG DGSFHITLLV DATA SEQUENCE MQLLNEDEVN IGTDALLELK PFVEEILEGK HLTLPFHGIG TFQGQVGFVK DATA SEQUENCE LADGDHVSAL LEIAETAKRT FQEKGILAGE SRTFKPHLTF MKLSKAPMLW DATA SEQUENCE KKGVRKIEPG LYEQFIDHRF GEEILYQIDL CSMLKKKQSN GYYHCESSIV DATA SEQUENCE IGEKD 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 88 Y HA 0.000 nan 4.550 nan 0.000 0.201 88 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 88 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 88 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 89 Q N 4.745 124.596 119.800 0.085 0.000 2.349 89 Q HA 0.530 4.899 4.340 0.049 0.000 0.254 89 Q C -2.717 173.369 176.000 0.144 0.000 0.980 89 Q CA -2.430 53.377 55.803 0.008 0.000 0.924 89 Q CB 1.183 29.941 28.738 0.033 0.000 1.209 89 Q HN 0.502 nan 8.270 nan 0.000 0.445 90 P HA 0.128 nan 4.420 nan 0.000 0.274 90 P C -0.619 176.759 177.300 0.130 0.000 1.237 90 P CA -0.029 63.190 63.100 0.198 0.000 0.793 90 P CB 0.872 32.626 31.700 0.089 0.000 0.977 91 N N -0.735 118.079 118.700 0.191 0.000 2.118 91 N HA 0.055 4.825 4.740 0.049 0.000 0.226 91 N C -0.733 174.813 175.510 0.059 0.000 1.305 91 N CA 0.048 53.169 53.050 0.118 0.000 0.890 91 N CB 0.159 38.731 38.487 0.142 0.000 1.118 91 N HN 0.332 nan 8.380 nan 0.000 0.511 92 Y N 0.359 120.742 120.300 0.138 0.000 2.609 92 Y HA 0.644 5.223 4.550 0.048 0.000 0.342 92 Y C -1.064 174.977 175.900 0.235 0.000 1.058 92 Y CA -1.224 56.967 58.100 0.152 0.000 1.055 92 Y CB 1.775 40.278 38.460 0.071 0.000 1.292 92 Y HN -0.002 nan 8.280 nan 0.000 0.476 93 F N -0.624 119.350 119.950 0.040 0.000 2.678 93 F HA 0.694 5.252 4.527 0.051 0.000 0.308 93 F C -2.242 173.525 175.800 -0.055 0.000 1.118 93 F CA -1.424 56.544 58.000 -0.054 0.000 0.959 93 F CB 0.948 39.878 39.000 -0.117 0.000 1.305 93 F HN 0.170 nan 8.300 nan 0.000 0.443 94 L N 2.595 123.790 121.223 -0.048 0.000 2.326 94 L HA 0.557 4.926 4.340 0.049 0.000 0.278 94 L C 0.069 176.974 176.870 0.058 0.000 1.092 94 L CA -0.520 54.262 54.840 -0.096 0.000 0.810 94 L CB 1.529 43.513 42.059 -0.126 0.000 1.153 94 L HN 0.829 nan 8.230 nan 0.000 0.439 95 S N 3.752 119.467 115.700 0.025 0.000 2.538 95 S HA 0.604 5.104 4.470 0.049 0.000 0.288 95 S C -0.753 173.992 174.600 0.241 0.000 1.108 95 S CA -0.634 57.696 58.200 0.216 0.000 0.971 95 S CB 1.151 64.385 63.200 0.057 0.000 1.041 95 S HN 0.442 nan 8.310 nan 0.000 0.483 96 I N 6.569 127.317 120.570 0.296 0.000 2.306 96 I HA 0.352 4.551 4.170 0.049 0.000 0.288 96 I C -1.999 174.300 176.117 0.304 0.000 1.036 96 I CA -2.294 59.158 61.300 0.252 0.000 1.221 96 I CB 1.646 39.780 38.000 0.222 0.000 1.385 96 I HN 0.470 nan 8.210 nan 0.000 0.472 97 P HA 0.102 nan 4.420 nan 0.000 0.272 97 P C -0.583 176.825 177.300 0.179 0.000 1.223 97 P CA -0.218 63.026 63.100 0.240 0.000 0.784 97 P CB 1.068 32.737 31.700 -0.052 0.000 0.923 98 I N 3.275 123.952 120.570 0.178 0.000 2.308 98 I HA 0.036 4.235 4.170 0.049 0.000 0.293 98 I C 1.893 178.067 176.117 0.095 0.000 1.078 98 I CA 0.327 61.693 61.300 0.110 0.000 1.292 98 I CB -0.064 37.960 38.000 0.041 0.000 1.423 98 I HN 0.462 nan 8.210 nan 0.000 0.493 99 T N 1.712 116.333 114.554 0.112 0.000 3.051 99 T HA 0.008 4.387 4.350 0.049 0.000 0.255 99 T C 0.952 175.706 174.700 0.090 0.000 1.085 99 T CA -0.024 62.134 62.100 0.097 0.000 1.109 99 T CB -0.093 68.864 68.868 0.149 0.000 0.921 99 T HN 0.380 nan 8.240 nan 0.000 0.488 100 N N 2.084 120.847 118.700 0.105 0.000 2.400 100 N HA 0.139 4.909 4.740 0.049 0.000 0.267 100 N C 0.791 176.331 175.510 0.051 0.000 1.208 100 N CA 0.025 53.127 53.050 0.086 0.000 0.951 100 N CB 0.746 39.296 38.487 0.105 0.000 1.227 100 N HN 0.385 nan 8.380 nan 0.000 0.488 101 K N 2.611 123.036 120.400 0.041 0.000 2.152 101 K HA -0.216 4.133 4.320 0.049 0.000 0.206 101 K C 1.618 178.232 176.600 0.023 0.000 1.048 101 K CA 1.180 57.484 56.287 0.028 0.000 0.933 101 K CB 0.148 32.663 32.500 0.024 0.000 0.721 101 K HN 0.551 nan 8.250 nan 0.000 0.447 102 K N 1.482 121.904 120.400 0.035 0.000 2.063 102 K HA -0.167 4.182 4.320 0.049 0.000 0.208 102 K C 1.904 178.538 176.600 0.057 0.000 1.048 102 K CA 1.394 57.708 56.287 0.045 0.000 0.928 102 K CB -0.099 32.432 32.500 0.051 0.000 0.713 102 K HN 0.068 nan 8.250 nan 0.000 0.442 103 I N 1.635 122.236 120.570 0.051 0.000 2.142 103 I HA -0.264 3.935 4.170 0.049 0.000 0.240 103 I C 2.575 178.631 176.117 -0.102 0.000 1.078 103 I CA 1.887 63.211 61.300 0.040 0.000 1.343 103 I CB -0.722 37.282 38.000 0.006 0.000 1.046 103 I HN 0.470 nan 8.210 nan 0.000 0.405 104 T N -0.687 113.773 114.554 -0.156 0.000 2.821 104 T HA -0.040 4.339 4.350 0.049 0.000 0.267 104 T C 2.010 176.582 174.700 -0.212 0.000 1.046 104 T CA 0.892 62.797 62.100 -0.325 0.000 1.139 104 T CB -0.473 68.316 68.868 -0.131 0.000 0.871 104 T HN 0.331 nan 8.240 nan 0.000 0.454 105 A N 1.943 124.721 122.820 -0.070 0.000 1.902 105 A HA 0.225 4.574 4.320 0.049 0.000 0.217 105 A C 2.737 180.305 177.584 -0.026 0.000 1.181 105 A CA 1.703 53.724 52.037 -0.026 0.000 0.623 105 A CB -1.623 17.382 19.000 0.007 0.000 0.818 105 A HN 0.613 nan 8.150 nan 0.000 0.443 106 G N -0.145 108.672 108.800 0.029 0.000 2.422 106 G HA2 -0.155 3.834 3.960 0.049 0.000 0.218 106 G HA3 -0.155 3.834 3.960 0.049 0.000 0.218 106 G C 1.498 176.441 174.900 0.071 0.000 1.146 106 G CA 1.083 46.253 45.100 0.116 0.000 0.769 106 G HN 0.490 nan 8.290 nan 0.000 0.547 107 I N 0.258 120.766 120.570 -0.104 0.000 2.315 107 I HA -0.089 4.110 4.170 0.049 0.000 0.248 107 I C 2.623 178.567 176.117 -0.288 0.000 1.117 107 I CA 1.244 62.309 61.300 -0.392 0.000 1.404 107 I CB -0.119 37.415 38.000 -0.775 0.000 1.071 107 I HN 0.132 nan 8.210 nan 0.000 0.419 108 K N 1.217 121.509 120.400 -0.180 0.000 2.032 108 K HA -0.171 4.178 4.320 0.049 0.000 0.209 108 K C 1.975 178.519 176.600 -0.093 0.000 1.048 108 K CA 1.556 57.810 56.287 -0.055 0.000 0.927 108 K CB -0.233 32.268 32.500 0.001 0.000 0.712 108 K HN 0.065 nan 8.250 nan 0.000 0.441 109 V N 1.247 121.088 119.914 -0.122 0.000 2.287 109 V HA -0.253 3.896 4.120 0.049 0.000 0.248 109 V C 2.261 178.178 176.094 -0.295 0.000 1.053 109 V CA 1.849 64.066 62.300 -0.139 0.000 1.027 109 V CB -0.600 31.169 31.823 -0.090 0.000 0.646 109 V HN 0.433 nan 8.190 nan 0.000 0.447 110 L N 0.143 121.029 121.223 -0.561 0.000 2.017 110 L HA -0.228 4.141 4.340 0.049 0.000 0.208 110 L C 2.453 179.079 176.870 -0.406 0.000 1.073 110 L CA 2.006 56.342 54.840 -0.840 0.000 0.745 110 L CB -0.802 40.664 42.059 -0.989 0.000 0.894 110 L HN 0.353 nan 8.230 nan 0.000 0.432 111 Q N -0.538 119.106 119.800 -0.260 0.000 2.050 111 Q HA -0.201 4.169 4.340 0.049 0.000 0.202 111 Q C 2.043 178.030 176.000 -0.021 0.000 0.980 111 Q CA 1.730 57.499 55.803 -0.057 0.000 0.840 111 Q CB -0.313 28.456 28.738 0.052 0.000 0.898 111 Q HN 0.574 nan 8.270 nan 0.000 0.424 112 N N 0.287 118.965 118.700 -0.037 0.000 2.120 112 N HA -0.134 4.635 4.740 0.049 0.000 0.188 112 N C 1.959 177.472 175.510 0.006 0.000 1.024 112 N CA 1.662 54.709 53.050 -0.004 0.000 0.852 112 N CB -0.407 38.078 38.487 -0.003 0.000 1.003 112 N HN 0.270 nan 8.380 nan 0.000 0.424 113 S N 0.651 116.346 115.700 -0.009 0.000 2.383 113 S HA -0.074 4.426 4.470 0.049 0.000 0.229 113 S C 2.101 176.735 174.600 0.056 0.000 1.030 113 S CA 0.749 58.978 58.200 0.049 0.000 1.002 113 S CB -0.638 62.642 63.200 0.133 0.000 0.829 113 S HN 0.270 nan 8.310 nan 0.000 0.467 114 I N 1.448 122.045 120.570 0.045 0.000 2.202 114 I HA -0.110 4.089 4.170 0.049 0.000 0.242 114 I C 2.424 178.579 176.117 0.063 0.000 1.091 114 I CA 1.159 62.505 61.300 0.077 0.000 1.368 114 I CB -0.412 37.660 38.000 0.120 0.000 1.058 114 I HN 0.267 nan 8.210 nan 0.000 0.410 115 L N 0.245 121.500 121.223 0.053 0.000 2.131 115 L HA -0.158 4.211 4.340 0.049 0.000 0.210 115 L C 2.523 179.414 176.870 0.035 0.000 1.092 115 L CA 0.863 55.730 54.840 0.045 0.000 0.759 115 L CB -0.626 41.457 42.059 0.040 0.000 0.903 115 L HN 0.234 nan 8.230 nan 0.000 0.435 116 R N 0.212 120.731 120.500 0.033 0.000 2.235 116 R HA -0.079 4.290 4.340 0.049 0.000 0.213 116 R C 1.954 178.269 176.300 0.025 0.000 1.059 116 R CA 0.762 56.878 56.100 0.027 0.000 0.997 116 R CB -0.396 29.919 30.300 0.026 0.000 0.884 116 R HN 0.569 nan 8.270 nan 0.000 0.462 117 Q N -0.260 119.558 119.800 0.030 0.000 2.250 117 Q HA -0.002 4.368 4.340 0.049 0.000 0.200 117 Q C -0.204 175.809 176.000 0.023 0.000 0.941 117 Q CA 0.660 56.478 55.803 0.025 0.000 0.872 117 Q CB 0.485 29.240 28.738 0.027 0.000 0.965 117 Q HN 0.032 nan 8.270 nan 0.000 0.480 118 D N -0.571 119.847 120.400 0.029 0.000 2.354 118 D HA 0.052 4.721 4.640 0.049 0.000 0.230 118 D C -0.685 175.633 176.300 0.030 0.000 1.361 118 D CA -0.161 53.855 54.000 0.027 0.000 0.992 118 D CB 0.277 41.093 40.800 0.027 0.000 1.409 118 D HN -0.034 nan 8.370 nan 0.000 0.573 119 N N 2.275 120.990 118.700 0.025 0.000 2.520 119 N HA -0.069 4.700 4.740 0.049 0.000 0.185 119 N C 1.221 176.746 175.510 0.025 0.000 1.068 119 N CA 0.352 53.417 53.050 0.025 0.000 0.911 119 N CB 0.266 38.765 38.487 0.020 0.000 0.961 119 N HN 0.343 nan 8.380 nan 0.000 0.446 120 R N 0.168 120.682 120.500 0.023 0.000 2.200 120 R HA -0.049 4.321 4.340 0.049 0.000 0.234 120 R C 1.652 177.968 176.300 0.027 0.000 1.127 120 R CA 0.673 56.786 56.100 0.022 0.000 0.989 120 R CB -0.032 30.280 30.300 0.019 0.000 0.869 120 R HN 0.288 nan 8.270 nan 0.000 0.459 121 L N 0.038 121.282 121.223 0.036 0.000 2.599 121 L HA 0.003 4.372 4.340 0.049 0.000 0.230 121 L C 1.689 178.587 176.870 0.046 0.000 1.141 121 L CA 0.301 55.168 54.840 0.045 0.000 0.877 121 L CB -0.191 41.907 42.059 0.064 0.000 1.009 121 L HN 0.144 nan 8.230 nan 0.000 0.447 122 T N 0.071 114.647 114.554 0.038 0.000 2.624 122 T HA -0.252 4.127 4.350 0.049 0.000 0.268 122 T C 1.794 176.512 174.700 0.030 0.000 1.041 122 T CA 1.546 63.667 62.100 0.035 0.000 1.159 122 T CB -0.098 68.786 68.868 0.026 0.000 0.863 122 T HN 0.352 nan 8.240 nan 0.000 0.434 123 K N 0.881 121.295 120.400 0.022 0.000 2.432 123 K HA 0.245 4.594 4.320 0.049 0.000 0.196 123 K C 2.351 178.959 176.600 0.015 0.000 1.038 123 K CA 0.574 56.870 56.287 0.015 0.000 0.986 123 K CB -0.025 32.481 32.500 0.009 0.000 0.782 123 K HN 0.286 nan 8.250 nan 0.000 0.485 124 A N 0.878 123.712 122.820 0.022 0.000 2.119 124 A HA 0.028 4.377 4.320 0.049 0.000 0.216 124 A C 0.902 178.501 177.584 0.026 0.000 1.152 124 A CA 0.433 52.481 52.037 0.019 0.000 0.708 124 A CB -0.078 18.934 19.000 0.021 0.000 0.805 124 A HN 0.082 nan 8.150 nan 0.000 0.460 125 M N 0.955 120.583 119.600 0.047 0.000 2.228 125 M HA 0.181 4.690 4.480 0.049 0.000 0.351 125 M C 0.412 176.731 176.300 0.031 0.000 1.233 125 M CA -0.378 54.967 55.300 0.075 0.000 1.129 125 M CB 0.494 33.151 32.600 0.095 0.000 1.604 125 M HN 0.274 nan 8.290 nan 0.000 0.457 126 V N 1.140 121.068 119.914 0.023 0.000 2.811 126 V HA 0.625 4.774 4.120 0.049 0.000 0.302 126 V C 0.734 176.730 176.094 -0.163 0.000 1.063 126 V CA -0.821 61.429 62.300 -0.084 0.000 1.088 126 V CB 0.046 31.781 31.823 -0.146 0.000 0.982 126 V HN 0.935 nan 8.190 nan 0.000 0.485 127 G N 2.191 110.868 108.800 -0.205 0.000 2.483 127 G HA2 0.296 4.285 3.960 0.049 0.000 0.248 127 G HA3 0.296 4.285 3.960 0.049 0.000 0.248 127 G C -0.421 174.329 174.900 -0.249 0.000 1.248 127 G CA -0.447 44.547 45.100 -0.178 0.000 0.838 127 G HN 0.921 nan 8.290 nan 0.000 0.566 128 D N 0.089 120.445 120.400 -0.073 0.000 2.533 128 D HA 0.345 5.014 4.640 0.049 0.000 0.236 128 D C 1.421 177.705 176.300 -0.026 0.000 1.137 128 D CA 1.776 55.795 54.000 0.031 0.000 0.867 128 D CB 0.862 41.705 40.800 0.071 0.000 1.170 128 D HN 0.864 nan 8.370 nan 0.000 0.474 129 G N 1.358 110.193 108.800 0.058 0.000 2.195 129 G HA2 -0.321 3.668 3.960 0.049 0.000 0.246 129 G HA3 -0.321 3.668 3.960 0.049 0.000 0.246 129 G C 0.950 175.900 174.900 0.083 0.000 0.984 129 G CA 0.603 45.752 45.100 0.082 0.000 0.633 129 G HN 0.685 nan 8.290 nan 0.000 0.525 130 S N -0.331 115.277 115.700 -0.152 0.000 2.556 130 S HA 0.538 5.037 4.470 0.049 0.000 0.216 130 S C 0.667 175.353 174.600 0.143 0.000 0.970 130 S CA -0.419 57.693 58.200 -0.146 0.000 0.912 130 S CB -0.101 62.838 63.200 -0.435 0.000 0.790 130 S HN 0.340 nan 8.310 nan 0.000 0.504 131 F N 4.928 125.060 119.950 0.304 0.000 2.578 131 F HA 0.368 4.922 4.527 0.046 0.000 0.376 131 F C 1.348 177.375 175.800 0.379 0.000 1.085 131 F CA 0.144 58.292 58.000 0.247 0.000 1.260 131 F CB 0.266 39.303 39.000 0.063 0.000 1.095 131 F HN 0.417 nan 8.300 nan 0.000 0.573 132 H N 2.032 121.288 119.070 0.310 0.000 2.967 132 H HA 0.447 5.033 4.556 0.051 0.000 0.318 132 H C -1.815 173.584 175.328 0.119 0.000 1.375 132 H CA -1.231 54.975 56.048 0.264 0.000 1.132 132 H CB 0.792 30.795 29.762 0.403 0.000 1.848 132 H HN 0.321 nan 8.280 nan 0.000 0.524 133 I N 2.394 123.036 120.570 0.120 0.000 2.339 133 I HA 0.160 4.359 4.170 0.049 0.000 0.290 133 I C 0.422 176.669 176.117 0.216 0.000 0.994 133 I CA -0.348 60.965 61.300 0.022 0.000 1.191 133 I CB 1.234 39.322 38.000 0.147 0.000 1.343 133 I HN 0.542 nan 8.210 nan 0.000 0.458 134 T N 6.887 121.519 114.554 0.129 0.000 2.834 134 T HA 0.119 4.498 4.350 0.049 0.000 0.298 134 T C 1.034 175.918 174.700 0.307 0.000 0.966 134 T CA -0.015 62.255 62.100 0.283 0.000 1.141 134 T CB 1.294 70.241 68.868 0.133 0.000 0.905 134 T HN 0.447 nan 8.240 nan 0.000 0.535 135 L N 4.256 125.611 121.223 0.220 0.000 2.357 135 L HA 0.572 4.941 4.340 0.049 0.000 0.211 135 L C -0.226 176.526 176.870 -0.197 0.000 1.075 135 L CA 0.949 55.815 54.840 0.043 0.000 0.830 135 L CB 0.231 42.313 42.059 0.038 0.000 0.996 135 L HN 0.551 nan 8.230 nan 0.000 0.467 136 L N -0.253 120.922 121.223 -0.081 0.000 2.611 136 L HA 0.469 4.838 4.340 0.049 0.000 0.260 136 L C -1.028 175.823 176.870 -0.032 0.000 0.924 136 L CA -0.575 54.175 54.840 -0.151 0.000 0.901 136 L CB 1.593 43.483 42.059 -0.281 0.000 1.369 136 L HN -0.091 nan 8.230 nan 0.000 0.415 137 V N 3.097 123.013 119.914 0.004 0.000 2.966 137 V HA 0.915 5.064 4.120 0.049 0.000 0.317 137 V C -0.162 176.009 176.094 0.129 0.000 1.070 137 V CA -0.349 62.000 62.300 0.082 0.000 1.008 137 V CB 1.782 33.628 31.823 0.037 0.000 1.070 137 V HN 1.117 nan 8.190 nan 0.000 0.457 138 M N 0.802 120.531 119.600 0.215 0.000 2.895 138 M HA 0.551 5.061 4.480 0.049 0.000 0.271 138 M C -1.918 174.547 176.300 0.275 0.000 1.174 138 M CA -0.755 54.680 55.300 0.226 0.000 0.816 138 M CB 2.225 34.878 32.600 0.089 0.000 1.647 138 M HN 0.619 nan 8.290 nan 0.000 0.506 139 Q N 1.703 121.588 119.800 0.141 0.000 2.307 139 Q HA 0.732 5.101 4.340 0.049 0.000 0.262 139 Q C -1.624 174.413 176.000 0.061 0.000 0.961 139 Q CA -0.569 55.310 55.803 0.126 0.000 0.882 139 Q CB 2.557 31.305 28.738 0.018 0.000 1.264 139 Q HN 0.613 nan 8.270 nan 0.000 0.446 140 L N 4.261 125.529 121.223 0.076 0.000 2.342 140 L HA 0.379 4.748 4.340 0.049 0.000 0.276 140 L C 0.248 177.116 176.870 -0.003 0.000 0.997 140 L CA -0.194 54.594 54.840 -0.087 0.000 0.838 140 L CB 1.175 42.959 42.059 -0.458 0.000 1.224 140 L HN 0.599 nan 8.230 nan 0.000 0.416 141 L N 2.665 123.886 121.223 -0.004 0.000 2.766 141 L HA 0.243 4.613 4.340 0.049 0.000 0.242 141 L C -0.223 176.657 176.870 0.017 0.000 1.136 141 L CA -0.027 54.832 54.840 0.030 0.000 0.933 141 L CB -0.013 42.060 42.059 0.022 0.000 1.241 141 L HN 0.765 nan 8.230 nan 0.000 0.522 142 N N -3.158 115.537 118.700 -0.008 0.000 3.116 142 N HA 0.052 4.822 4.740 0.049 0.000 0.244 142 N C 0.113 175.609 175.510 -0.024 0.000 1.485 142 N CA -0.796 52.250 53.050 -0.007 0.000 0.884 142 N CB 0.661 39.143 38.487 -0.008 0.000 1.415 142 N HN -0.179 nan 8.380 nan 0.000 0.524 143 E N -0.817 119.375 120.200 -0.013 0.000 2.110 143 E HA -0.176 4.203 4.350 0.049 0.000 0.193 143 E C 0.038 176.619 176.600 -0.032 0.000 0.988 143 E CA 1.423 57.813 56.400 -0.016 0.000 0.804 143 E CB -0.075 29.623 29.700 -0.003 0.000 0.745 143 E HN 0.520 nan 8.360 nan 0.000 0.458 144 D N 0.505 120.886 120.400 -0.031 0.000 2.117 144 D HA -0.156 4.513 4.640 0.049 0.000 0.197 144 D C 1.679 177.945 176.300 -0.057 0.000 0.987 144 D CA 1.001 54.978 54.000 -0.038 0.000 0.829 144 D CB -0.174 40.607 40.800 -0.032 0.000 0.961 144 D HN 0.279 nan 8.370 nan 0.000 0.460 145 E N 0.103 120.264 120.200 -0.065 0.000 2.150 145 E HA -0.083 4.297 4.350 0.049 0.000 0.193 145 E C 2.259 178.781 176.600 -0.130 0.000 0.985 145 E CA 0.303 56.651 56.400 -0.087 0.000 0.814 145 E CB 0.218 29.870 29.700 -0.079 0.000 0.752 145 E HN 0.067 nan 8.360 nan 0.000 0.466 146 V N 2.160 121.982 119.914 -0.153 0.000 2.343 146 V HA -0.272 3.878 4.120 0.049 0.000 0.247 146 V C 1.862 177.887 176.094 -0.115 0.000 1.051 146 V CA 1.703 63.881 62.300 -0.204 0.000 1.036 146 V CB -0.494 31.231 31.823 -0.163 0.000 0.654 146 V HN 0.269 nan 8.190 nan 0.000 0.451 147 N N 0.218 118.872 118.700 -0.076 0.000 2.120 147 N HA -0.078 4.692 4.740 0.049 0.000 0.188 147 N C 1.745 177.209 175.510 -0.077 0.000 1.024 147 N CA 1.525 54.541 53.050 -0.057 0.000 0.852 147 N CB -0.388 38.074 38.487 -0.042 0.000 1.003 147 N HN 0.450 nan 8.380 nan 0.000 0.424 148 I N 0.493 121.008 120.570 -0.092 0.000 2.208 148 I HA -0.196 4.003 4.170 0.049 0.000 0.245 148 I C 2.381 178.391 176.117 -0.179 0.000 1.097 148 I CA 1.349 62.575 61.300 -0.123 0.000 1.363 148 I CB -0.659 37.274 38.000 -0.113 0.000 1.051 148 I HN 0.150 nan 8.210 nan 0.000 0.413 149 G N 0.109 108.829 108.800 -0.134 0.000 2.418 149 G HA2 -0.221 3.768 3.960 0.049 0.000 0.217 149 G HA3 -0.221 3.768 3.960 0.049 0.000 0.217 149 G C 1.662 176.517 174.900 -0.075 0.000 1.158 149 G CA 1.348 46.399 45.100 -0.082 0.000 0.771 149 G HN 0.279 nan 8.290 nan 0.000 0.545 150 T N 1.061 115.586 114.554 -0.048 0.000 2.720 150 T HA -0.098 4.281 4.350 0.049 0.000 0.268 150 T C 2.027 176.691 174.700 -0.059 0.000 1.037 150 T CA 1.536 63.626 62.100 -0.018 0.000 1.144 150 T CB -0.288 68.573 68.868 -0.012 0.000 0.864 150 T HN 0.189 nan 8.240 nan 0.000 0.444 151 D N 1.236 121.573 120.400 -0.105 0.000 2.117 151 D HA -0.014 4.655 4.640 0.049 0.000 0.197 151 D C 2.341 178.534 176.300 -0.179 0.000 0.987 151 D CA 1.231 55.163 54.000 -0.115 0.000 0.829 151 D CB -0.492 40.241 40.800 -0.112 0.000 0.961 151 D HN 0.409 nan 8.370 nan 0.000 0.460 152 A N 0.663 123.262 122.820 -0.369 0.000 1.902 152 A HA -0.132 4.217 4.320 0.049 0.000 0.217 152 A C 2.154 179.526 177.584 -0.352 0.000 1.181 152 A CA 0.976 52.643 52.037 -0.617 0.000 0.623 152 A CB -0.678 17.371 19.000 -1.585 0.000 0.818 152 A HN 0.246 nan 8.150 nan 0.000 0.443 153 L N -0.212 120.930 121.223 -0.134 0.000 2.046 153 L HA -0.080 4.289 4.340 0.049 0.000 0.208 153 L C 2.246 179.176 176.870 0.100 0.000 1.077 153 L CA 1.570 56.517 54.840 0.180 0.000 0.747 153 L CB -0.467 41.736 42.059 0.240 0.000 0.896 153 L HN 0.399 nan 8.230 nan 0.000 0.432 154 L N -0.690 120.554 121.223 0.035 0.000 2.042 154 L HA -0.226 4.143 4.340 0.049 0.000 0.210 154 L C 2.520 179.416 176.870 0.044 0.000 1.076 154 L CA 1.539 56.398 54.840 0.033 0.000 0.749 154 L CB -0.626 41.436 42.059 0.004 0.000 0.893 154 L HN 0.372 nan 8.230 nan 0.000 0.432 155 E N -0.170 120.051 120.200 0.035 0.000 2.150 155 E HA -0.239 4.141 4.350 0.049 0.000 0.193 155 E C 2.094 178.831 176.600 0.228 0.000 0.985 155 E CA 0.846 57.299 56.400 0.089 0.000 0.814 155 E CB -0.086 29.656 29.700 0.070 0.000 0.752 155 E HN 0.279 nan 8.360 nan 0.000 0.466 156 L N 1.821 123.182 121.223 0.230 0.000 2.141 156 L HA -0.156 4.213 4.340 0.049 0.000 0.209 156 L C 2.174 179.214 176.870 0.284 0.000 1.094 156 L CA 1.705 56.742 54.840 0.329 0.000 0.763 156 L CB -0.310 41.907 42.059 0.264 0.000 0.908 156 L HN -0.089 nan 8.230 nan 0.000 0.437 157 K N 0.056 120.554 120.400 0.164 0.000 2.015 157 K HA -0.188 4.162 4.320 0.049 0.000 0.216 157 K C -0.529 176.113 176.600 0.070 0.000 1.052 157 K CA 2.267 58.617 56.287 0.105 0.000 0.937 157 K CB -1.231 31.309 32.500 0.065 0.000 0.719 157 K HN 0.336 nan 8.250 nan 0.000 0.446 158 P HA -0.156 nan 4.420 nan 0.000 0.218 158 P C 1.104 178.344 177.300 -0.100 0.000 1.149 158 P CA 1.339 64.379 63.100 -0.099 0.000 0.817 158 P CB -0.135 31.436 31.700 -0.214 0.000 0.785 159 F N -0.003 119.956 119.950 0.015 0.000 2.186 159 F HA -0.128 4.429 4.527 0.050 0.000 0.299 159 F C 2.546 178.356 175.800 0.016 0.000 1.090 159 F CA 1.009 59.018 58.000 0.016 0.000 1.307 159 F CB -1.461 37.553 39.000 0.023 0.000 1.019 159 F HN -0.278 nan 8.300 nan 0.000 0.489 160 V N -0.085 119.958 119.914 0.215 0.000 2.343 160 V HA -0.246 3.903 4.120 0.049 0.000 0.247 160 V C 2.242 178.378 176.094 0.071 0.000 1.051 160 V CA 1.878 64.254 62.300 0.127 0.000 1.036 160 V CB -0.524 31.363 31.823 0.106 0.000 0.654 160 V HN 0.269 nan 8.190 nan 0.000 0.451 161 E N -0.052 120.172 120.200 0.040 0.000 2.208 161 E HA -0.173 4.207 4.350 0.049 0.000 0.193 161 E C 2.126 178.726 176.600 0.001 0.000 0.988 161 E CA 0.791 57.189 56.400 -0.003 0.000 0.828 161 E CB -0.132 29.553 29.700 -0.024 0.000 0.763 161 E HN 0.718 nan 8.360 nan 0.000 0.478 162 E N 0.797 121.008 120.200 0.018 0.000 2.051 162 E HA -0.121 4.258 4.350 0.049 0.000 0.192 162 E C 2.239 178.865 176.600 0.044 0.000 0.991 162 E CA 0.777 57.192 56.400 0.025 0.000 0.799 162 E CB -0.179 29.542 29.700 0.036 0.000 0.748 162 E HN 0.207 nan 8.360 nan 0.000 0.449 163 I N 1.063 121.677 120.570 0.072 0.000 2.264 163 I HA -0.269 3.930 4.170 0.049 0.000 0.248 163 I C 2.059 178.200 176.117 0.040 0.000 1.111 163 I CA 1.079 62.417 61.300 0.063 0.000 1.382 163 I CB -0.122 37.924 38.000 0.076 0.000 1.060 163 I HN 0.107 nan 8.210 nan 0.000 0.418 164 L N 0.037 121.276 121.223 0.027 0.000 2.599 164 L HA 0.038 4.407 4.340 0.049 0.000 0.230 164 L C 0.462 177.329 176.870 -0.006 0.000 1.141 164 L CA 0.292 55.136 54.840 0.007 0.000 0.877 164 L CB -0.464 41.585 42.059 -0.016 0.000 1.009 164 L HN 0.279 nan 8.230 nan 0.000 0.447 165 E N -0.227 119.972 120.200 -0.001 0.000 2.637 165 E HA -0.269 4.110 4.350 0.049 0.000 0.265 165 E C 1.078 177.668 176.600 -0.015 0.000 1.073 165 E CA 0.245 56.644 56.400 -0.003 0.000 0.778 165 E CB -1.647 28.057 29.700 0.007 0.000 1.362 165 E HN 0.687 nan 8.360 nan 0.000 0.413 166 G N 0.030 108.807 108.800 -0.038 0.000 2.143 166 G HA2 -0.376 3.613 3.960 0.049 0.000 0.249 166 G HA3 -0.376 3.613 3.960 0.049 0.000 0.249 166 G C 0.232 175.089 174.900 -0.071 0.000 0.981 166 G CA 1.036 46.105 45.100 -0.051 0.000 0.665 166 G HN 0.458 nan 8.290 nan 0.000 0.528 167 K N -0.997 119.355 120.400 -0.080 0.000 2.246 167 K HA 0.780 5.129 4.320 0.049 0.000 0.239 167 K C -0.520 175.965 176.600 -0.191 0.000 1.089 167 K CA -1.149 55.096 56.287 -0.069 0.000 0.892 167 K CB 1.099 33.619 32.500 0.032 0.000 1.334 167 K HN 0.211 nan 8.250 nan 0.000 0.507 168 H N -0.722 118.347 119.070 -0.001 0.000 2.567 168 H HA 0.385 4.970 4.556 0.048 0.000 0.345 168 H C -1.237 174.072 175.328 -0.033 0.000 1.169 168 H CA -0.805 55.224 56.048 -0.032 0.000 1.227 168 H CB 1.373 31.096 29.762 -0.064 0.000 1.607 168 H HN 0.279 nan 8.280 nan 0.000 0.534 169 L N 1.718 122.980 121.223 0.065 0.000 2.257 169 L HA 0.325 4.695 4.340 0.049 0.000 0.290 169 L C -0.529 176.334 176.870 -0.011 0.000 1.044 169 L CA -0.008 54.855 54.840 0.038 0.000 0.810 169 L CB 0.582 42.667 42.059 0.043 0.000 1.193 169 L HN 0.617 nan 8.230 nan 0.000 0.425 170 T N 6.750 121.282 114.554 -0.036 0.000 2.749 170 T HA 0.495 4.874 4.350 0.049 0.000 0.287 170 T C -0.116 174.419 174.700 -0.275 0.000 0.970 170 T CA -0.181 61.850 62.100 -0.115 0.000 0.980 170 T CB 0.465 69.275 68.868 -0.097 0.000 0.924 170 T HN 0.396 nan 8.240 nan 0.000 0.456 171 L N 6.615 127.687 121.223 -0.252 0.000 2.301 171 L HA 0.374 4.744 4.340 0.049 0.000 0.278 171 L C -2.383 174.184 176.870 -0.504 0.000 1.022 171 L CA -2.245 52.329 54.840 -0.442 0.000 0.854 171 L CB 1.224 43.174 42.059 -0.182 0.000 1.226 171 L HN 0.319 nan 8.230 nan 0.000 0.429 172 P HA 0.254 nan 4.420 nan 0.000 0.287 172 P C -0.941 176.113 177.300 -0.411 0.000 1.281 172 P CA -0.181 62.725 63.100 -0.322 0.000 0.781 172 P CB 0.516 32.087 31.700 -0.216 0.000 0.903 173 F N 3.058 123.071 119.950 0.105 0.000 2.388 173 F HA 0.378 4.932 4.527 0.045 0.000 0.358 173 F C 0.824 176.803 175.800 0.298 0.000 1.122 173 F CA 0.064 58.163 58.000 0.164 0.000 1.056 173 F CB 0.772 39.832 39.000 0.100 0.000 1.155 173 F HN 0.353 nan 8.300 nan 0.000 0.461 174 H N 2.334 121.598 119.070 0.323 0.000 3.017 174 H HA 0.499 5.083 4.556 0.046 0.000 0.340 174 H C 0.022 175.526 175.328 0.294 0.000 1.014 174 H CA 0.138 56.355 56.048 0.282 0.000 1.341 174 H CB 1.609 31.443 29.762 0.119 0.000 1.739 174 H HN 0.800 nan 8.280 nan 0.000 0.506 175 G N 3.673 112.578 108.800 0.175 0.000 2.796 175 G HA2 -0.163 3.826 3.960 0.049 0.000 0.571 175 G HA3 -0.163 3.826 3.960 0.049 0.000 0.571 175 G C -1.295 173.741 174.900 0.226 0.000 1.370 175 G CA -0.270 44.966 45.100 0.227 0.000 0.856 175 G HN 0.483 nan 8.290 nan 0.000 0.538 176 I N 1.193 121.822 120.570 0.099 0.000 2.509 176 I HA 0.732 4.932 4.170 0.049 0.000 0.293 176 I C 0.968 176.914 176.117 -0.285 0.000 1.020 176 I CA 0.254 61.485 61.300 -0.115 0.000 1.088 176 I CB 0.901 38.737 38.000 -0.273 0.000 1.267 176 I HN 1.197 nan 8.210 nan 0.000 0.430 177 G N 3.129 111.509 108.800 -0.700 0.000 2.630 177 G HA2 0.808 4.797 3.960 0.049 0.000 0.296 177 G HA3 0.808 4.797 3.960 0.049 0.000 0.296 177 G C -0.919 173.005 174.900 -1.627 0.000 1.285 177 G CA -0.448 44.044 45.100 -1.013 0.000 0.958 177 G HN 0.656 nan 8.290 nan 0.000 0.479 178 T N -2.534 111.397 114.554 -1.039 0.000 2.883 178 T HA 0.660 5.039 4.350 0.049 0.000 0.296 178 T C -1.438 173.062 174.700 -0.333 0.000 1.117 178 T CA -0.717 60.942 62.100 -0.736 0.000 1.006 178 T CB 1.759 70.450 68.868 -0.295 0.000 1.191 178 T HN 0.207 nan 8.240 nan 0.000 0.508 179 F N 2.149 122.145 119.950 0.077 0.000 2.303 179 F HA 0.459 4.990 4.527 0.007 0.000 0.368 179 F C 1.347 177.149 175.800 0.003 0.000 1.105 179 F CA -0.663 57.374 58.000 0.060 0.000 1.153 179 F CB 0.378 39.388 39.000 0.018 0.000 1.362 179 F HN 0.777 nan 8.300 nan 0.000 0.511 180 Q N 1.683 121.584 119.800 0.168 0.000 2.437 180 Q HA -0.277 4.092 4.340 0.049 0.000 0.274 180 Q C 1.379 177.416 176.000 0.061 0.000 1.165 180 Q CA 0.862 56.720 55.803 0.093 0.000 0.925 180 Q CB -1.509 27.277 28.738 0.081 0.000 1.327 180 Q HN 1.179 nan 8.270 nan 0.000 0.505 181 G N -0.829 107.997 108.800 0.042 0.000 2.168 181 G HA2 -0.342 3.647 3.960 0.049 0.000 0.263 181 G HA3 -0.342 3.647 3.960 0.049 0.000 0.263 181 G C 0.624 175.540 174.900 0.025 0.000 0.977 181 G CA 0.720 45.841 45.100 0.034 0.000 0.659 181 G HN 0.382 nan 8.290 nan 0.000 0.533 182 Q N -1.146 118.674 119.800 0.033 0.000 2.378 182 Q HA 0.347 4.716 4.340 0.049 0.000 0.229 182 Q C 0.787 176.791 176.000 0.007 0.000 0.882 182 Q CA 0.782 56.601 55.803 0.026 0.000 0.936 182 Q CB 1.216 29.978 28.738 0.041 0.000 1.092 182 Q HN 0.552 nan 8.270 nan 0.000 0.535 183 V N 0.441 120.360 119.914 0.009 0.000 2.577 183 V HA 0.682 4.832 4.120 0.049 0.000 0.303 183 V C -0.141 175.817 176.094 -0.226 0.000 1.042 183 V CA -0.925 61.357 62.300 -0.029 0.000 0.872 183 V CB 1.711 33.650 31.823 0.193 0.000 0.998 183 V HN 0.157 nan 8.190 nan 0.000 0.423 184 G N 3.982 112.485 108.800 -0.494 0.000 2.379 184 G HA2 0.785 4.775 3.960 0.049 0.000 0.327 184 G HA3 0.785 4.775 3.960 0.049 0.000 0.327 184 G C -1.126 173.111 174.900 -1.104 0.000 1.145 184 G CA -0.383 44.136 45.100 -0.968 0.000 0.905 184 G HN 0.698 nan 8.290 nan 0.000 0.466 185 F N 0.453 120.044 119.950 -0.598 0.000 2.626 185 F HA 0.717 5.259 4.527 0.026 0.000 0.311 185 F C -0.656 175.202 175.800 0.096 0.000 1.088 185 F CA -1.748 56.132 58.000 -0.199 0.000 0.949 185 F CB 1.247 40.159 39.000 -0.146 0.000 1.322 185 F HN 0.339 nan 8.300 nan 0.000 0.461 186 V N 2.407 122.529 119.914 0.346 0.000 2.530 186 V HA 0.243 4.392 4.120 0.049 0.000 0.282 186 V C 0.170 176.539 176.094 0.459 0.000 1.048 186 V CA -0.766 61.626 62.300 0.153 0.000 0.997 186 V CB 0.956 32.609 31.823 -0.282 0.000 0.987 186 V HN 0.702 nan 8.190 nan 0.000 0.477 187 K N 3.265 123.918 120.400 0.422 0.000 2.154 187 K HA 0.410 4.759 4.320 0.049 0.000 0.264 187 K C -0.532 176.285 176.600 0.362 0.000 1.008 187 K CA -0.726 55.826 56.287 0.442 0.000 0.937 187 K CB 0.981 33.669 32.500 0.315 0.000 1.002 187 K HN 0.412 nan 8.250 nan 0.000 0.469 188 L N 2.694 124.034 121.223 0.196 0.000 2.278 188 L HA 0.228 4.597 4.340 0.049 0.000 0.287 188 L C -0.320 176.559 176.870 0.014 0.000 1.072 188 L CA 0.245 55.023 54.840 -0.103 0.000 0.819 188 L CB 0.356 42.351 42.059 -0.108 0.000 1.176 188 L HN 0.743 nan 8.230 nan 0.000 0.435 189 A N 3.876 126.696 122.820 -0.000 0.000 2.520 189 A HA 0.101 4.451 4.320 0.049 0.000 0.235 189 A C 0.130 177.790 177.584 0.126 0.000 1.065 189 A CA -0.158 51.918 52.037 0.065 0.000 0.764 189 A CB -0.186 18.825 19.000 0.018 0.000 1.002 189 A HN 0.814 nan 8.150 nan 0.000 0.502 190 D N -0.179 120.246 120.400 0.041 0.000 2.382 190 D HA 0.520 5.189 4.640 0.049 0.000 0.240 190 D C 0.555 176.800 176.300 -0.092 0.000 1.146 190 D CA 1.746 55.724 54.000 -0.036 0.000 0.897 190 D CB 0.752 41.531 40.800 -0.035 0.000 1.197 190 D HN 1.048 nan 8.370 nan 0.000 0.432 191 G N 1.747 110.354 108.800 -0.322 0.000 2.341 191 G HA2 -0.015 3.974 3.960 0.049 0.000 0.293 191 G HA3 -0.015 3.974 3.960 0.049 0.000 0.293 191 G C 0.053 174.639 174.900 -0.523 0.000 1.298 191 G CA -0.263 44.627 45.100 -0.351 0.000 0.868 191 G HN 0.367 nan 8.290 nan 0.000 0.540 192 D N -0.092 120.145 120.400 -0.271 0.000 2.158 192 D HA -0.126 4.543 4.640 0.049 0.000 0.197 192 D C 2.188 178.387 176.300 -0.168 0.000 0.995 192 D CA 1.887 55.793 54.000 -0.156 0.000 0.846 192 D CB -0.280 40.502 40.800 -0.032 0.000 0.941 192 D HN 0.644 nan 8.370 nan 0.000 0.456 193 H N -0.358 118.705 119.070 -0.012 0.000 2.489 193 H HA -0.017 4.569 4.556 0.049 0.000 0.293 193 H C 1.976 177.305 175.328 0.003 0.000 1.066 193 H CA 0.663 56.707 56.048 -0.008 0.000 1.305 193 H CB -0.612 29.132 29.762 -0.030 0.000 1.386 193 H HN 0.065 nan 8.280 nan 0.000 0.551 194 V N 1.889 121.616 119.914 -0.312 0.000 2.307 194 V HA -0.261 3.888 4.120 0.049 0.000 0.245 194 V C 3.061 179.148 176.094 -0.011 0.000 1.045 194 V CA 1.946 64.181 62.300 -0.107 0.000 1.024 194 V CB -0.644 31.076 31.823 -0.171 0.000 0.651 194 V HN 0.631 nan 8.190 nan 0.000 0.449 195 S N 1.228 116.904 115.700 -0.040 0.000 2.382 195 S HA -0.144 4.355 4.470 0.049 0.000 0.228 195 S C 2.102 176.727 174.600 0.042 0.000 1.027 195 S CA 1.353 59.558 58.200 0.009 0.000 0.991 195 S CB -0.549 62.646 63.200 -0.008 0.000 0.823 195 S HN 0.559 nan 8.310 nan 0.000 0.469 196 A N 1.927 124.773 122.820 0.043 0.000 1.877 196 A HA 0.074 4.424 4.320 0.049 0.000 0.216 196 A C 2.250 179.889 177.584 0.092 0.000 1.186 196 A CA 1.593 53.668 52.037 0.064 0.000 0.620 196 A CB -0.965 18.076 19.000 0.069 0.000 0.822 196 A HN 0.527 nan 8.150 nan 0.000 0.443 197 L N -0.788 120.511 121.223 0.126 0.000 2.046 197 L HA -0.115 4.254 4.340 0.049 0.000 0.208 197 L C 2.134 179.138 176.870 0.224 0.000 1.077 197 L CA 1.602 56.553 54.840 0.185 0.000 0.747 197 L CB -0.598 41.598 42.059 0.228 0.000 0.896 197 L HN 0.262 nan 8.230 nan 0.000 0.432 198 L N -0.240 121.119 121.223 0.227 0.000 2.046 198 L HA -0.214 4.155 4.340 0.049 0.000 0.208 198 L C 2.591 179.507 176.870 0.078 0.000 1.077 198 L CA 1.909 56.885 54.840 0.226 0.000 0.747 198 L CB -1.117 41.062 42.059 0.200 0.000 0.896 198 L HN 0.479 nan 8.230 nan 0.000 0.432 199 E N -0.200 120.036 120.200 0.061 0.000 2.110 199 E HA -0.208 4.172 4.350 0.049 0.000 0.193 199 E C 2.335 178.937 176.600 0.002 0.000 0.988 199 E CA 1.053 57.469 56.400 0.026 0.000 0.804 199 E CB -0.069 29.653 29.700 0.036 0.000 0.745 199 E HN 0.478 nan 8.360 nan 0.000 0.458 200 I N 0.898 121.481 120.570 0.022 0.000 2.226 200 I HA -0.266 3.934 4.170 0.049 0.000 0.245 200 I C 2.563 178.640 176.117 -0.067 0.000 1.100 200 I CA 1.038 62.342 61.300 0.007 0.000 1.374 200 I CB -0.348 37.680 38.000 0.046 0.000 1.057 200 I HN 0.196 nan 8.210 nan 0.000 0.413 201 A N 0.311 123.048 122.820 -0.138 0.000 1.902 201 A HA -0.265 4.084 4.320 0.049 0.000 0.217 201 A C 2.220 179.660 177.584 -0.242 0.000 1.181 201 A CA 2.083 53.923 52.037 -0.329 0.000 0.623 201 A CB -0.522 18.002 19.000 -0.793 0.000 0.818 201 A HN 0.393 nan 8.150 nan 0.000 0.443 202 E N -0.405 119.701 120.200 -0.158 0.000 2.072 202 E HA -0.092 4.287 4.350 0.049 0.000 0.191 202 E C 2.030 178.564 176.600 -0.111 0.000 0.985 202 E CA 1.866 58.198 56.400 -0.112 0.000 0.801 202 E CB -0.578 29.084 29.700 -0.063 0.000 0.750 202 E HN 0.492 nan 8.360 nan 0.000 0.452 203 T N 0.209 114.693 114.554 -0.117 0.000 2.788 203 T HA -0.105 4.274 4.350 0.049 0.000 0.268 203 T C 1.756 176.356 174.700 -0.167 0.000 1.044 203 T CA 1.267 63.256 62.100 -0.184 0.000 1.139 203 T CB -0.415 68.332 68.868 -0.202 0.000 0.867 203 T HN 0.332 nan 8.240 nan 0.000 0.454 204 A N 1.740 124.501 122.820 -0.098 0.000 1.877 204 A HA -0.129 4.220 4.320 0.049 0.000 0.216 204 A C 2.217 179.810 177.584 0.015 0.000 1.186 204 A CA 1.993 54.020 52.037 -0.018 0.000 0.620 204 A CB -0.554 18.386 19.000 -0.099 0.000 0.822 204 A HN 0.495 nan 8.150 nan 0.000 0.443 205 K N -0.451 119.905 120.400 -0.073 0.000 2.032 205 K HA -0.200 4.149 4.320 0.049 0.000 0.209 205 K C 2.355 178.964 176.600 0.015 0.000 1.048 205 K CA 1.657 57.921 56.287 -0.038 0.000 0.927 205 K CB -0.235 32.224 32.500 -0.069 0.000 0.712 205 K HN 0.430 nan 8.250 nan 0.000 0.441 206 R N -0.034 120.443 120.500 -0.038 0.000 2.081 206 R HA -0.101 4.268 4.340 0.049 0.000 0.235 206 R C 1.942 178.216 176.300 -0.043 0.000 1.131 206 R CA 2.043 58.110 56.100 -0.055 0.000 0.960 206 R CB -0.358 29.877 30.300 -0.109 0.000 0.856 206 R HN 0.246 nan 8.270 nan 0.000 0.436 207 T N 0.546 115.068 114.554 -0.053 0.000 2.720 207 T HA -0.138 4.242 4.350 0.049 0.000 0.268 207 T C 1.413 176.104 174.700 -0.015 0.000 1.037 207 T CA 1.552 63.620 62.100 -0.053 0.000 1.144 207 T CB -0.278 68.568 68.868 -0.037 0.000 0.864 207 T HN 0.145 nan 8.240 nan 0.000 0.444 208 F N 1.478 121.384 119.950 -0.074 0.000 2.163 208 F HA 0.021 4.579 4.527 0.052 0.000 0.297 208 F C 2.753 178.518 175.800 -0.058 0.000 1.094 208 F CA 0.824 58.791 58.000 -0.055 0.000 1.290 208 F CB -0.538 38.434 39.000 -0.047 0.000 1.017 208 F HN 0.133 nan 8.300 nan 0.000 0.483 209 Q N 0.041 119.904 119.800 0.105 0.000 2.124 209 Q HA -0.221 4.148 4.340 0.049 0.000 0.202 209 Q C 1.866 177.859 176.000 -0.012 0.000 0.977 209 Q CA 1.656 57.475 55.803 0.027 0.000 0.850 209 Q CB -0.373 28.372 28.738 0.010 0.000 0.901 209 Q HN 0.526 nan 8.270 nan 0.000 0.429 210 E N 0.244 120.430 120.200 -0.024 0.000 2.409 210 E HA -0.109 4.270 4.350 0.049 0.000 0.198 210 E C 1.251 177.819 176.600 -0.054 0.000 1.024 210 E CA 0.479 56.857 56.400 -0.037 0.000 0.861 210 E CB 0.227 29.905 29.700 -0.037 0.000 0.788 210 E HN 0.099 nan 8.360 nan 0.000 0.521 211 K N -0.621 119.731 120.400 -0.080 0.000 2.374 211 K HA 0.108 4.457 4.320 0.049 0.000 0.196 211 K C 0.977 177.529 176.600 -0.080 0.000 1.023 211 K CA 0.607 56.832 56.287 -0.104 0.000 1.103 211 K CB 1.358 33.743 32.500 -0.192 0.000 0.848 211 K HN 0.231 nan 8.250 nan 0.000 0.528 212 G N 1.718 110.485 108.800 -0.054 0.000 2.144 212 G HA2 -0.205 3.784 3.960 0.049 0.000 0.218 212 G HA3 -0.205 3.784 3.960 0.049 0.000 0.218 212 G C -0.022 174.855 174.900 -0.039 0.000 0.988 212 G CA -0.390 44.683 45.100 -0.045 0.000 0.659 212 G HN 0.225 nan 8.290 nan 0.000 0.522 213 I N 1.124 121.685 120.570 -0.014 0.000 2.321 213 I HA 0.415 4.614 4.170 0.049 0.000 0.291 213 I C 0.576 176.687 176.117 -0.011 0.000 0.998 213 I CA -1.115 60.194 61.300 0.015 0.000 1.227 213 I CB 1.501 39.581 38.000 0.133 0.000 1.368 213 I HN 0.084 nan 8.210 nan 0.000 0.466 214 L N 7.707 128.868 121.223 -0.103 0.000 2.530 214 L HA 0.486 4.856 4.340 0.049 0.000 0.273 214 L C 0.055 176.801 176.870 -0.206 0.000 1.141 214 L CA 0.681 55.382 54.840 -0.233 0.000 0.905 214 L CB -0.340 41.459 42.059 -0.433 0.000 1.202 214 L HN 0.745 nan 8.230 nan 0.000 0.473 215 A N 3.602 126.379 122.820 -0.072 0.000 2.572 215 A HA 0.890 5.239 4.320 0.049 0.000 0.295 215 A C 0.065 177.714 177.584 0.110 0.000 1.072 215 A CA -0.062 52.007 52.037 0.053 0.000 0.691 215 A CB 1.013 20.028 19.000 0.026 0.000 1.291 215 A HN 1.766 nan 8.150 nan 0.000 0.404 216 G N 0.161 109.038 108.800 0.128 0.000 2.757 216 G HA2 0.171 4.160 3.960 0.049 0.000 0.638 216 G HA3 0.171 4.160 3.960 0.049 0.000 0.638 216 G C -0.804 174.175 174.900 0.130 0.000 1.344 216 G CA -0.060 45.083 45.100 0.072 0.000 0.855 216 G HN 1.038 nan 8.290 nan 0.000 0.537 217 E N -0.929 119.298 120.200 0.044 0.000 2.367 217 E HA 0.539 4.918 4.350 0.049 0.000 0.273 217 E C 1.148 177.758 176.600 0.016 0.000 0.903 217 E CA -0.284 56.118 56.400 0.005 0.000 0.764 217 E CB 1.824 31.497 29.700 -0.045 0.000 1.252 217 E HN 0.752 nan 8.360 nan 0.000 0.446 218 S N 1.548 117.251 115.700 0.006 0.000 2.406 218 S HA -0.104 4.395 4.470 0.049 0.000 0.228 218 S C 1.148 175.748 174.600 -0.000 0.000 1.020 218 S CA 0.293 58.498 58.200 0.008 0.000 0.965 218 S CB -0.077 63.127 63.200 0.007 0.000 0.798 218 S HN 0.517 nan 8.310 nan 0.000 0.488 219 R N 2.071 122.560 120.500 -0.019 0.000 2.679 219 R HA 0.094 4.463 4.340 0.049 0.000 0.268 219 R C -0.851 175.456 176.300 0.012 0.000 1.044 219 R CA 0.201 56.285 56.100 -0.025 0.000 1.105 219 R CB -0.072 30.187 30.300 -0.069 0.000 0.989 219 R HN 0.105 nan 8.270 nan 0.000 0.447 220 T N 5.061 119.625 114.554 0.015 0.000 2.902 220 T HA -0.045 4.334 4.350 0.049 0.000 0.301 220 T C -0.178 174.583 174.700 0.102 0.000 1.012 220 T CA 0.073 62.208 62.100 0.057 0.000 1.151 220 T CB -0.037 68.852 68.868 0.035 0.000 0.946 220 T HN 0.393 nan 8.240 nan 0.000 0.542 221 F N 3.812 123.753 119.950 -0.015 0.000 2.543 221 F HA 0.353 4.914 4.527 0.057 0.000 0.375 221 F C 0.465 176.280 175.800 0.025 0.000 1.075 221 F CA -0.932 57.068 58.000 -0.001 0.000 1.225 221 F CB 0.392 39.397 39.000 0.008 0.000 1.099 221 F HN 0.323 nan 8.300 nan 0.000 0.561 222 K N 9.072 129.245 120.400 -0.380 0.000 2.592 222 K HA 0.427 4.776 4.320 0.049 0.000 0.212 222 K C -2.894 173.451 176.600 -0.425 0.000 1.013 222 K CA -2.402 53.689 56.287 -0.327 0.000 1.034 222 K CB 0.530 32.998 32.500 -0.053 0.000 1.292 222 K HN 0.236 nan 8.250 nan 0.000 0.521 223 P HA 0.056 nan 4.420 nan 0.000 0.266 223 P C -0.980 176.227 177.300 -0.154 0.000 1.195 223 P CA 0.367 63.160 63.100 -0.513 0.000 0.768 223 P CB 0.430 31.910 31.700 -0.368 0.000 0.838 224 H N 0.910 119.842 119.070 -0.230 0.000 3.037 224 H HA 0.399 4.990 4.556 0.059 0.000 0.336 224 H C -1.982 173.275 175.328 -0.119 0.000 1.323 224 H CA -1.092 54.774 56.048 -0.304 0.000 1.159 224 H CB 0.824 29.939 29.762 -1.078 0.000 1.882 224 H HN 0.249 nan 8.280 nan 0.000 0.535 225 L N 2.264 123.489 121.223 0.002 0.000 2.337 225 L HA 0.345 4.714 4.340 0.049 0.000 0.269 225 L C -0.400 176.507 176.870 0.063 0.000 1.018 225 L CA 0.036 54.789 54.840 -0.144 0.000 0.876 225 L CB 1.008 42.810 42.059 -0.427 0.000 1.236 225 L HN 0.760 nan 8.230 nan 0.000 0.436 226 T N 5.275 119.850 114.554 0.034 0.000 2.916 226 T HA 0.135 4.514 4.350 0.049 0.000 0.303 226 T C 0.896 175.708 174.700 0.187 0.000 1.025 226 T CA 0.626 62.791 62.100 0.107 0.000 1.142 226 T CB 0.231 69.134 68.868 0.057 0.000 0.947 226 T HN 0.526 nan 8.240 nan 0.000 0.544 227 F N 0.341 120.356 119.950 0.109 0.000 2.752 227 F HA 0.498 5.055 4.527 0.050 0.000 0.310 227 F C 0.110 175.961 175.800 0.084 0.000 1.097 227 F CA -0.882 57.208 58.000 0.150 0.000 1.238 227 F CB 0.199 39.218 39.000 0.032 0.000 1.061 227 F HN 0.473 nan 8.300 nan 0.000 0.591 228 M N 1.358 120.741 119.600 -0.363 0.000 2.534 228 M HA 0.527 5.036 4.480 0.049 0.000 0.280 228 M C -2.168 174.020 176.300 -0.186 0.000 1.217 228 M CA -0.798 54.396 55.300 -0.176 0.000 0.893 228 M CB 2.937 35.489 32.600 -0.081 0.000 1.730 228 M HN 0.091 nan 8.290 nan 0.000 0.483 229 K N 2.431 122.785 120.400 -0.077 0.000 2.581 229 K HA 0.430 4.779 4.320 0.049 0.000 0.249 229 K C -0.685 175.902 176.600 -0.022 0.000 0.966 229 K CA -0.864 55.395 56.287 -0.047 0.000 0.811 229 K CB 2.260 34.749 32.500 -0.020 0.000 1.223 229 K HN 0.897 nan 8.250 nan 0.000 0.438 230 L N 1.260 122.474 121.223 -0.015 0.000 2.191 230 L HA -0.193 4.176 4.340 0.049 0.000 0.212 230 L C 2.268 179.136 176.870 -0.003 0.000 1.103 230 L CA 1.795 56.633 54.840 -0.003 0.000 0.769 230 L CB -0.539 41.522 42.059 0.003 0.000 0.908 230 L HN 0.903 nan 8.230 nan 0.000 0.438 231 S N -0.308 115.388 115.700 -0.006 0.000 2.442 231 S HA -0.252 4.247 4.470 0.049 0.000 0.236 231 S C 1.925 176.519 174.600 -0.010 0.000 1.007 231 S CA 1.143 59.337 58.200 -0.010 0.000 0.965 231 S CB -0.326 62.864 63.200 -0.016 0.000 0.773 231 S HN 0.401 nan 8.310 nan 0.000 0.504 232 K N 1.562 121.958 120.400 -0.008 0.000 2.283 232 K HA 0.135 4.484 4.320 0.049 0.000 0.202 232 K C 0.509 177.107 176.600 -0.003 0.000 1.048 232 K CA 0.908 57.192 56.287 -0.006 0.000 0.948 232 K CB -0.169 32.329 32.500 -0.003 0.000 0.742 232 K HN 0.469 nan 8.250 nan 0.000 0.458 233 A N 1.503 124.322 122.820 -0.001 0.000 2.938 233 A HA 0.289 4.638 4.320 0.049 0.000 0.344 233 A C -2.112 175.473 177.584 0.002 0.000 1.142 233 A CA -1.187 50.852 52.037 0.002 0.000 0.841 233 A CB 0.632 19.636 19.000 0.007 0.000 1.083 233 A HN 0.086 nan 8.150 nan 0.000 0.479 234 P HA -0.143 nan 4.420 nan 0.000 0.225 234 P C 1.207 178.507 177.300 0.000 0.000 1.148 234 P CA 0.849 63.949 63.100 -0.001 0.000 0.779 234 P CB 0.079 31.777 31.700 -0.004 0.000 0.780 235 M N -1.185 118.416 119.600 0.002 0.000 2.492 235 M HA 0.030 4.540 4.480 0.049 0.000 0.262 235 M C 2.125 178.428 176.300 0.004 0.000 1.090 235 M CA 0.627 55.928 55.300 0.003 0.000 1.110 235 M CB -1.145 31.457 32.600 0.003 0.000 1.407 235 M HN 0.009 nan 8.290 nan 0.000 0.470 236 L N -0.993 120.233 121.223 0.006 0.000 2.027 236 L HA -0.187 4.182 4.340 0.049 0.000 0.206 236 L C 3.142 180.016 176.870 0.006 0.000 1.074 236 L CA 1.966 56.810 54.840 0.008 0.000 0.745 236 L CB -1.332 40.733 42.059 0.010 0.000 0.898 236 L HN 0.549 nan 8.230 nan 0.000 0.433 237 W N 0.561 121.864 121.300 0.005 0.000 2.333 237 W HA -0.272 4.418 4.660 0.049 0.000 0.316 237 W C 2.910 179.431 176.519 0.003 0.000 1.215 237 W CA 2.248 59.595 57.345 0.004 0.000 1.278 237 W CB -1.194 28.267 29.460 0.001 0.000 1.154 237 W HN 0.267 nan 8.180 nan 0.000 0.486 238 K N 0.421 120.823 120.400 0.002 0.000 2.360 238 K HA -0.008 4.341 4.320 0.049 0.000 0.201 238 K C 1.351 177.952 176.600 0.003 0.000 1.046 238 K CA 1.626 57.914 56.287 0.002 0.000 0.945 238 K CB -0.498 32.003 32.500 0.001 0.000 0.750 238 K HN 0.679 nan 8.250 nan 0.000 0.464 239 K N -1.997 118.405 120.400 0.004 0.000 2.415 239 K HA 0.439 4.788 4.320 0.049 0.000 0.275 239 K C 1.375 177.978 176.600 0.005 0.000 1.019 239 K CA 0.162 56.452 56.287 0.004 0.000 1.173 239 K CB 1.047 33.550 32.500 0.005 0.000 1.602 239 K HN 0.080 nan 8.250 nan 0.000 0.717 240 G N 0.073 108.877 108.800 0.006 0.000 3.124 240 G HA2 0.155 4.144 3.960 0.049 0.000 0.212 240 G HA3 0.155 4.144 3.960 0.049 0.000 0.212 240 G C -0.564 174.340 174.900 0.007 0.000 1.181 240 G CA 0.070 45.173 45.100 0.006 0.000 0.803 240 G HN 0.121 nan 8.290 nan 0.000 0.529 241 V N 0.387 120.306 119.914 0.009 0.000 2.380 241 V HA 0.365 4.514 4.120 0.049 0.000 0.286 241 V C 0.451 176.552 176.094 0.011 0.000 1.015 241 V CA -0.740 61.567 62.300 0.012 0.000 0.834 241 V CB 1.331 33.164 31.823 0.016 0.000 1.009 241 V HN 0.294 nan 8.190 nan 0.000 0.428 242 R N 2.965 123.471 120.500 0.011 0.000 2.437 242 R HA 0.287 4.657 4.340 0.049 0.000 0.257 242 R C 0.185 176.493 176.300 0.014 0.000 0.927 242 R CA -0.093 56.013 56.100 0.011 0.000 1.078 242 R CB 0.723 31.028 30.300 0.008 0.000 1.161 242 R HN 0.781 nan 8.270 nan 0.000 0.529 243 K N -0.599 119.811 120.400 0.018 0.000 2.579 243 K HA 0.335 4.685 4.320 0.049 0.000 0.284 243 K C -1.083 175.537 176.600 0.034 0.000 0.990 243 K CA -0.817 55.485 56.287 0.025 0.000 0.880 243 K CB 0.983 33.498 32.500 0.024 0.000 1.488 243 K HN -0.172 nan 8.250 nan 0.000 0.425 244 I N 2.365 122.968 120.570 0.054 0.000 2.379 244 I HA 0.083 4.283 4.170 0.049 0.000 0.290 244 I C 0.131 176.291 176.117 0.072 0.000 1.063 244 I CA -0.421 60.935 61.300 0.092 0.000 1.351 244 I CB 0.777 38.871 38.000 0.157 0.000 1.410 244 I HN 0.438 nan 8.210 nan 0.000 0.505 245 E N 8.751 128.962 120.200 0.019 0.000 2.415 245 E HA 0.027 4.407 4.350 0.049 0.000 0.260 245 E C -1.564 174.910 176.600 -0.209 0.000 1.016 245 E CA -1.374 54.992 56.400 -0.057 0.000 0.924 245 E CB 0.686 30.355 29.700 -0.051 0.000 0.961 245 E HN 0.371 nan 8.360 nan 0.000 0.459 246 P HA -0.098 nan 4.420 nan 0.000 0.220 246 P C 1.325 178.192 177.300 -0.721 0.000 1.148 246 P CA 0.945 63.589 63.100 -0.760 0.000 0.803 246 P CB 0.244 31.751 31.700 -0.320 0.000 0.782 247 G N 0.195 108.790 108.800 -0.342 0.000 2.485 247 G HA2 -0.242 3.748 3.960 0.049 0.000 0.221 247 G HA3 -0.242 3.748 3.960 0.049 0.000 0.221 247 G C 1.429 176.211 174.900 -0.197 0.000 1.115 247 G CA 0.489 45.458 45.100 -0.220 0.000 0.751 247 G HN 0.261 nan 8.290 nan 0.000 0.567 248 L N -0.508 120.585 121.223 -0.216 0.000 2.191 248 L HA -0.028 4.341 4.340 0.049 0.000 0.212 248 L C 2.068 178.968 176.870 0.050 0.000 1.103 248 L CA 0.946 55.754 54.840 -0.055 0.000 0.769 248 L CB -0.234 41.843 42.059 0.029 0.000 0.908 248 L HN 0.594 nan 8.230 nan 0.000 0.438 249 Y N -3.279 117.081 120.300 0.099 0.000 2.682 249 Y HA 0.274 4.852 4.550 0.047 0.000 0.251 249 Y C 1.767 177.755 175.900 0.146 0.000 1.172 249 Y CA -0.841 57.345 58.100 0.144 0.000 1.186 249 Y CB -0.982 37.553 38.460 0.124 0.000 1.216 249 Y HN 0.084 nan 8.280 nan 0.000 0.540 250 E N 1.487 121.716 120.200 0.048 0.000 2.118 250 E HA -0.271 4.108 4.350 0.049 0.000 0.195 250 E C 1.338 177.964 176.600 0.044 0.000 0.992 250 E CA 1.884 58.305 56.400 0.035 0.000 0.804 250 E CB 0.007 29.674 29.700 -0.056 0.000 0.741 250 E HN 0.756 nan 8.360 nan 0.000 0.458 251 Q N -1.192 118.600 119.800 -0.013 0.000 2.369 251 Q HA -0.088 4.282 4.340 0.049 0.000 0.206 251 Q C 0.864 176.598 176.000 -0.445 0.000 0.963 251 Q CA 0.770 56.423 55.803 -0.250 0.000 0.894 251 Q CB 0.135 28.636 28.738 -0.394 0.000 0.965 251 Q HN 0.358 nan 8.270 nan 0.000 0.475 252 F N -0.838 119.117 119.950 0.008 0.000 2.682 252 F HA 0.157 4.712 4.527 0.047 0.000 0.308 252 F C 1.597 177.454 175.800 0.095 0.000 1.093 252 F CA -0.375 57.619 58.000 -0.010 0.000 1.244 252 F CB 0.064 39.053 39.000 -0.018 0.000 1.052 252 F HN 0.003 nan 8.300 nan 0.000 0.573 253 I N -2.167 118.552 120.570 0.248 0.000 2.423 253 I HA -0.191 4.009 4.170 0.049 0.000 0.254 253 I C 0.816 177.034 176.117 0.168 0.000 1.151 253 I CA 1.734 63.178 61.300 0.240 0.000 1.421 253 I CB -0.189 37.943 38.000 0.221 0.000 1.079 253 I HN -0.035 nan 8.210 nan 0.000 0.431 254 D N -0.356 120.109 120.400 0.109 0.000 2.623 254 D HA 0.124 4.793 4.640 0.049 0.000 0.252 254 D C -0.379 175.815 176.300 -0.176 0.000 1.294 254 D CA -0.179 53.854 54.000 0.054 0.000 0.824 254 D CB 0.120 40.986 40.800 0.109 0.000 1.070 254 D HN 0.394 nan 8.370 nan 0.000 0.487 255 H N 0.818 119.702 119.070 -0.310 0.000 2.580 255 H HA 0.293 4.877 4.556 0.047 0.000 0.322 255 H C 0.069 174.975 175.328 -0.704 0.000 1.082 255 H CA -0.428 55.336 56.048 -0.473 0.000 1.383 255 H CB 0.691 30.185 29.762 -0.446 0.000 1.450 255 H HN -0.260 nan 8.280 nan 0.000 0.505 256 R N 4.871 124.785 120.500 -0.976 0.000 2.291 256 R HA 0.075 4.444 4.340 0.049 0.000 0.333 256 R C -0.344 175.569 176.300 -0.645 0.000 1.082 256 R CA 0.300 56.084 56.100 -0.527 0.000 0.948 256 R CB -0.893 29.322 30.300 -0.142 0.000 1.009 256 R HN 0.687 nan 8.270 nan 0.000 0.460 257 F N 2.217 122.086 119.950 -0.135 0.000 2.206 257 F HA 0.236 4.792 4.527 0.049 0.000 0.298 257 F C 1.719 177.532 175.800 0.022 0.000 1.090 257 F CA 1.635 59.640 58.000 0.008 0.000 1.323 257 F CB 0.046 39.090 39.000 0.072 0.000 1.028 257 F HN 0.762 nan 8.300 nan 0.000 0.492 258 G N -0.595 108.338 108.800 0.223 0.000 2.362 258 G HA2 0.201 4.190 3.960 0.049 0.000 0.288 258 G HA3 0.201 4.190 3.960 0.049 0.000 0.288 258 G C -1.680 173.332 174.900 0.187 0.000 1.305 258 G CA -1.092 44.098 45.100 0.149 0.000 0.910 258 G HN 0.007 nan 8.290 nan 0.000 0.518 259 E N -0.272 120.005 120.200 0.129 0.000 2.222 259 E HA 0.526 4.906 4.350 0.049 0.000 0.267 259 E C -1.049 175.630 176.600 0.131 0.000 0.884 259 E CA -0.755 55.704 56.400 0.099 0.000 0.764 259 E CB 2.599 32.307 29.700 0.013 0.000 1.169 259 E HN 0.463 nan 8.360 nan 0.000 0.413 260 E N 2.929 123.231 120.200 0.170 0.000 2.145 260 E HA 0.296 4.675 4.350 0.049 0.000 0.270 260 E C -1.259 175.362 176.600 0.035 0.000 0.906 260 E CA -0.455 56.041 56.400 0.161 0.000 0.761 260 E CB 0.769 30.648 29.700 0.298 0.000 1.116 260 E HN 0.412 nan 8.360 nan 0.000 0.408 261 I N 4.693 125.223 120.570 -0.067 0.000 2.395 261 I HA 0.137 4.336 4.170 0.049 0.000 0.289 261 I C 0.015 175.880 176.117 -0.419 0.000 1.023 261 I CA -1.063 60.059 61.300 -0.297 0.000 1.350 261 I CB 0.854 38.545 38.000 -0.514 0.000 1.409 261 I HN 0.539 nan 8.210 nan 0.000 0.507 262 L N 7.998 129.075 121.223 -0.242 0.000 2.500 262 L HA -0.010 4.359 4.340 0.049 0.000 0.272 262 L C -0.546 176.210 176.870 -0.190 0.000 1.149 262 L CA 0.970 55.747 54.840 -0.106 0.000 0.897 262 L CB -0.192 41.870 42.059 0.005 0.000 1.178 262 L HN 0.462 nan 8.230 nan 0.000 0.473 263 Y N 2.827 123.197 120.300 0.116 0.000 2.432 263 Y HA 0.393 4.973 4.550 0.050 0.000 0.252 263 Y C 0.581 176.529 175.900 0.079 0.000 1.097 263 Y CA -0.238 57.922 58.100 0.100 0.000 1.250 263 Y CB 0.364 38.868 38.460 0.074 0.000 1.245 263 Y HN 0.713 nan 8.280 nan 0.000 0.522 264 Q N 0.153 120.080 119.800 0.212 0.000 2.479 264 Q HA 0.560 4.929 4.340 0.049 0.000 0.276 264 Q C -2.057 174.023 176.000 0.134 0.000 0.989 264 Q CA -0.450 55.443 55.803 0.150 0.000 0.864 264 Q CB 2.003 30.812 28.738 0.119 0.000 1.444 264 Q HN 0.119 nan 8.270 nan 0.000 0.388 265 I N 2.520 123.159 120.570 0.116 0.000 2.466 265 I HA 0.429 4.628 4.170 0.049 0.000 0.289 265 I C -1.081 175.094 176.117 0.097 0.000 1.026 265 I CA -0.825 60.543 61.300 0.113 0.000 1.078 265 I CB 1.937 40.000 38.000 0.105 0.000 1.249 265 I HN 0.494 nan 8.210 nan 0.000 0.429 266 D N 5.350 125.805 120.400 0.092 0.000 2.252 266 D HA 0.395 5.064 4.640 0.049 0.000 0.245 266 D C -0.806 175.482 176.300 -0.021 0.000 1.009 266 D CA -0.461 53.579 54.000 0.066 0.000 0.870 266 D CB 3.001 43.889 40.800 0.146 0.000 1.251 266 D HN 0.168 nan 8.370 nan 0.000 0.460 267 L N 2.191 123.413 121.223 -0.001 0.000 2.255 267 L HA 0.329 4.699 4.340 0.049 0.000 0.289 267 L C -1.144 175.689 176.870 -0.063 0.000 1.046 267 L CA -0.355 54.478 54.840 -0.012 0.000 0.816 267 L CB 0.132 42.254 42.059 0.104 0.000 1.197 267 L HN 0.362 nan 8.230 nan 0.000 0.427 268 C N 2.600 121.691 119.300 -0.349 0.000 2.493 268 C HA 0.664 5.154 4.460 0.049 0.000 0.326 268 C C 0.460 175.180 174.990 -0.451 0.000 1.200 268 C CA -0.746 57.968 59.018 -0.507 0.000 1.739 268 C CB 1.633 28.645 27.740 -1.214 0.000 2.300 268 C HN 0.836 nan 8.230 nan 0.000 0.500 269 S N 2.015 117.501 115.700 -0.357 0.000 2.513 269 S HA 0.318 4.817 4.470 0.049 0.000 0.276 269 S C 0.924 175.369 174.600 -0.258 0.000 1.254 269 S CA -0.497 57.256 58.200 -0.744 0.000 1.053 269 S CB 0.427 63.322 63.200 -0.508 0.000 0.958 269 S HN 0.698 nan 8.310 nan 0.000 0.491 270 M N 4.072 123.536 119.600 -0.226 0.000 2.254 270 M HA 0.054 4.563 4.480 0.049 0.000 0.265 270 M C 1.006 177.269 176.300 -0.061 0.000 1.066 270 M CA 1.416 56.669 55.300 -0.077 0.000 1.123 270 M CB -0.157 32.372 32.600 -0.119 0.000 1.388 270 M HN 0.654 nan 8.290 nan 0.000 0.425 271 L N -1.518 119.637 121.223 -0.114 0.000 2.642 271 L HA 0.180 4.549 4.340 0.049 0.000 0.233 271 L C 0.564 177.396 176.870 -0.063 0.000 1.077 271 L CA -0.151 54.648 54.840 -0.068 0.000 0.879 271 L CB 0.051 42.071 42.059 -0.064 0.000 1.151 271 L HN 0.046 nan 8.230 nan 0.000 0.495 272 K N 1.629 121.965 120.400 -0.106 0.000 2.276 272 K HA 0.124 4.473 4.320 0.049 0.000 0.259 272 K C 0.020 176.597 176.600 -0.038 0.000 1.001 272 K CA -0.141 56.075 56.287 -0.119 0.000 0.927 272 K CB 0.554 32.877 32.500 -0.294 0.000 0.969 272 K HN -0.018 nan 8.250 nan 0.000 0.490 273 K N 2.337 122.715 120.400 -0.036 0.000 2.485 273 K HA -0.024 4.326 4.320 0.049 0.000 0.277 273 K C 0.020 176.642 176.600 0.037 0.000 0.990 273 K CA 0.451 56.738 56.287 0.000 0.000 0.994 273 K CB 0.377 32.877 32.500 -0.000 0.000 0.906 273 K HN 0.335 nan 8.250 nan 0.000 0.488 274 K N 2.514 122.914 120.400 0.001 0.000 2.276 274 K HA -0.023 4.327 4.320 0.049 0.000 0.259 274 K C 0.395 177.002 176.600 0.011 0.000 1.001 274 K CA 0.044 56.312 56.287 -0.031 0.000 0.927 274 K CB 0.404 32.821 32.500 -0.139 0.000 0.969 274 K HN 0.452 nan 8.250 nan 0.000 0.490 275 Q N 0.274 120.085 119.800 0.018 0.000 2.524 275 Q HA -0.056 4.314 4.340 0.049 0.000 0.246 275 Q C 1.422 177.431 176.000 0.015 0.000 1.063 275 Q CA 0.192 56.017 55.803 0.037 0.000 0.945 275 Q CB 0.540 29.313 28.738 0.059 0.000 1.292 275 Q HN 0.774 nan 8.270 nan 0.000 0.518 276 S N 0.695 116.407 115.700 0.019 0.000 2.419 276 S HA -0.184 4.315 4.470 0.049 0.000 0.233 276 S C 1.164 175.768 174.600 0.007 0.000 1.016 276 S CA 1.481 59.687 58.200 0.010 0.000 0.974 276 S CB -0.289 62.918 63.200 0.012 0.000 0.786 276 S HN 0.793 nan 8.310 nan 0.000 0.492 277 N N 1.369 120.078 118.700 0.015 0.000 2.461 277 N HA 0.198 4.967 4.740 0.049 0.000 0.188 277 N C 1.285 176.804 175.510 0.015 0.000 1.134 277 N CA 0.839 53.900 53.050 0.017 0.000 0.878 277 N CB -0.531 37.968 38.487 0.021 0.000 0.972 277 N HN 0.679 nan 8.380 nan 0.000 0.456 278 G N -1.135 107.658 108.800 -0.011 0.000 2.195 278 G HA2 -0.313 3.676 3.960 0.049 0.000 0.246 278 G HA3 -0.313 3.676 3.960 0.049 0.000 0.246 278 G C -0.278 174.539 174.900 -0.138 0.000 0.984 278 G CA 0.226 45.281 45.100 -0.074 0.000 0.633 278 G HN 0.476 nan 8.290 nan 0.000 0.525 279 Y N 1.076 121.260 120.300 -0.194 0.000 2.299 279 Y HA 0.585 5.164 4.550 0.048 0.000 0.335 279 Y C 0.938 176.663 175.900 -0.292 0.000 1.287 279 Y CA -1.234 56.720 58.100 -0.243 0.000 1.424 279 Y CB 0.256 38.670 38.460 -0.076 0.000 1.326 279 Y HN 0.209 nan 8.280 nan 0.000 0.567 280 Y N 2.662 122.578 120.300 -0.640 0.000 2.550 280 Y HA 0.014 4.594 4.550 0.050 0.000 0.343 280 Y C 0.946 176.724 175.900 -0.204 0.000 1.245 280 Y CA 0.169 58.027 58.100 -0.403 0.000 1.462 280 Y CB -0.112 38.062 38.460 -0.477 0.000 1.340 280 Y HN 0.496 nan 8.280 nan 0.000 0.604 281 H N 2.627 121.694 119.070 -0.004 0.000 3.070 281 H HA 0.007 4.592 4.556 0.048 0.000 0.313 281 H C -1.063 174.266 175.328 0.001 0.000 0.997 281 H CA 0.080 56.133 56.048 0.009 0.000 1.438 281 H CB 0.221 29.984 29.762 0.002 0.000 1.455 281 H HN 0.671 nan 8.280 nan 0.000 0.575 282 C N 5.846 124.940 119.300 -0.344 0.000 2.281 282 C HA 0.046 4.535 4.460 0.049 0.000 0.325 282 C C 1.659 176.524 174.990 -0.207 0.000 1.282 282 C CA -0.732 58.194 59.018 -0.154 0.000 1.640 282 C CB 0.829 28.556 27.740 -0.021 0.000 2.288 282 C HN 0.895 nan 8.230 nan 0.000 0.507 283 E N 2.168 122.379 120.200 0.017 0.000 2.112 283 E HA 0.000 4.380 4.350 0.049 0.000 0.190 283 E C 0.794 177.416 176.600 0.038 0.000 0.979 283 E CA 0.997 57.449 56.400 0.085 0.000 0.814 283 E CB 0.317 30.130 29.700 0.190 0.000 0.762 283 E HN 0.858 nan 8.360 nan 0.000 0.460 284 S N -2.353 113.371 115.700 0.039 0.000 2.611 284 S HA 0.762 5.261 4.470 0.049 0.000 0.268 284 S C -0.890 173.737 174.600 0.046 0.000 1.156 284 S CA -0.833 57.389 58.200 0.038 0.000 0.817 284 S CB 1.715 64.942 63.200 0.045 0.000 1.122 284 S HN -0.051 nan 8.310 nan 0.000 0.466 285 S N 0.410 116.138 115.700 0.047 0.000 2.537 285 S HA 0.709 5.208 4.470 0.049 0.000 0.271 285 S C -0.990 173.644 174.600 0.057 0.000 1.148 285 S CA -0.855 57.379 58.200 0.056 0.000 0.868 285 S CB 1.115 64.341 63.200 0.044 0.000 1.115 285 S HN 1.123 nan 8.310 nan 0.000 0.461 286 I N -1.152 119.460 120.570 0.071 0.000 2.740 286 I HA 0.837 5.036 4.170 0.049 0.000 0.303 286 I C -0.883 175.281 176.117 0.079 0.000 1.044 286 I CA -1.272 60.070 61.300 0.070 0.000 1.064 286 I CB 1.554 39.602 38.000 0.080 0.000 1.249 286 I HN 0.291 nan 8.210 nan 0.000 0.433 287 V N 5.221 125.180 119.914 0.074 0.000 2.509 287 V HA 0.420 4.569 4.120 0.049 0.000 0.284 287 V C 0.202 176.360 176.094 0.107 0.000 1.047 287 V CA -0.419 61.938 62.300 0.095 0.000 0.952 287 V CB 1.371 33.241 31.823 0.078 0.000 0.988 287 V HN 0.424 nan 8.190 nan 0.000 0.469 288 I N 2.997 123.655 120.570 0.147 0.000 2.530 288 I HA 0.579 4.778 4.170 0.049 0.000 0.297 288 I C 1.080 177.315 176.117 0.197 0.000 1.011 288 I CA -0.095 61.283 61.300 0.130 0.000 1.107 288 I CB 0.901 38.968 38.000 0.111 0.000 1.285 288 I HN 0.851 nan 8.210 nan 0.000 0.436 289 G N 4.424 113.290 108.800 0.109 0.000 2.148 289 G HA2 -0.214 3.775 3.960 0.049 0.000 0.254 289 G HA3 -0.214 3.775 3.960 0.049 0.000 0.254 289 G C 0.127 175.243 174.900 0.361 0.000 0.981 289 G CA -0.083 45.106 45.100 0.149 0.000 0.670 289 G HN 0.652 nan 8.290 nan 0.000 0.528 290 E N -0.379 119.950 120.200 0.215 0.000 2.221 290 E HA 0.452 4.832 4.350 0.049 0.000 0.268 290 E C 0.070 176.730 176.600 0.099 0.000 0.933 290 E CA -1.005 55.496 56.400 0.170 0.000 0.809 290 E CB 1.520 31.290 29.700 0.118 0.000 1.190 290 E HN 0.186 nan 8.360 nan 0.000 0.406 291 K N 1.772 122.223 120.400 0.084 0.000 2.451 291 K HA -0.035 4.315 4.320 0.049 0.000 0.280 291 K C -0.365 176.257 176.600 0.038 0.000 1.020 291 K CA 0.238 56.557 56.287 0.053 0.000 1.008 291 K CB 0.453 32.981 32.500 0.046 0.000 0.917 291 K HN 0.381 nan 8.250 nan 0.000 0.478 292 D N 0.000 120.416 120.400 0.027 0.000 6.856 292 D HA 0.000 4.669 4.640 0.049 0.000 0.175 292 D CA 0.000 54.011 54.000 0.019 0.000 0.868 292 D CB 0.000 40.808 40.800 0.013 0.000 0.688 292 D HN 0.000 nan 8.370 nan 0.000 0.683