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 1ikn_1_D DATA FIRST_RESID 73 DATA SEQUENCE DGDSFLHLAI IHEEKALTME VIRXXXXXLA FLNFQNNLQQ TPLHLAVITN DATA SEQUENCE QPEIAEALLG AGCDPELRDF RGNTPLHLAC EQGCLASVGV LTQSCTTPHL DATA SEQUENCE HSILKATNYN GHTCLHLASI HGYLGIVELL VSLGADVNAQ EPCNGRTALH DATA SEQUENCE LAVDLQNPDL VSLLLKCGAD VNRVTYQGYS PYQLTWGRPS TRIQQQLGQL DATA SEQUENCE TLENLQMLPE SEDEESYDTE S 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 73 D HA 0.000 nan 4.640 nan 0.000 0.175 73 D C 0.000 176.361 176.300 0.102 0.000 2.045 73 D CA 0.000 54.044 54.000 0.073 0.000 0.868 73 D CB 0.000 40.840 40.800 0.068 0.000 0.688 74 G N 1.315 110.193 108.800 0.130 0.000 3.353 74 G HA2 0.369 4.329 3.960 0.000 0.000 0.247 74 G HA3 0.369 4.329 3.960 0.000 0.000 0.247 74 G C 0.080 175.044 174.900 0.105 0.000 1.025 74 G CA -0.088 45.091 45.100 0.132 0.000 1.863 74 G HN 0.610 nan 8.290 nan 0.000 0.635 75 D N 0.739 121.178 120.400 0.065 0.000 2.461 75 D HA 0.114 4.754 4.640 0.000 0.000 0.231 75 D C 1.245 177.331 176.300 -0.357 0.000 1.208 75 D CA 0.766 54.665 54.000 -0.168 0.000 0.879 75 D CB 0.909 41.719 40.800 0.017 0.000 1.220 75 D HN 0.426 nan 8.370 nan 0.000 0.480 76 S N -1.547 113.710 115.700 -0.738 0.000 2.776 76 S HA 0.632 5.102 4.470 0.000 0.000 0.306 76 S C 0.781 175.274 174.600 -0.178 0.000 1.114 76 S CA -0.772 57.229 58.200 -0.333 0.000 0.973 76 S CB 0.303 63.342 63.200 -0.269 0.000 1.250 76 S HN 0.442 nan 8.310 nan 0.000 0.549 77 F N -0.009 119.895 119.950 -0.077 0.000 2.778 77 F HA 0.636 5.163 4.527 0.000 0.000 0.295 77 F C 0.859 176.662 175.800 0.005 0.000 1.262 77 F CA -0.229 57.756 58.000 -0.026 0.000 1.429 77 F CB -1.399 37.596 39.000 -0.009 0.000 1.072 77 F HN 0.527 nan 8.300 nan 0.000 0.514 78 L N -3.099 118.132 121.223 0.014 0.000 3.174 78 L HA 0.050 4.390 4.340 0.000 0.000 0.313 78 L C 2.218 179.196 176.870 0.179 0.000 1.021 78 L CA 0.292 55.186 54.840 0.091 0.000 1.269 78 L CB -0.487 41.641 42.059 0.115 0.000 2.173 78 L HN 0.453 nan 8.230 nan 0.000 0.591 79 H N 0.610 119.706 119.070 0.043 0.000 2.252 79 H HA -0.254 4.302 4.556 -0.000 0.000 0.292 79 H C 2.401 177.747 175.328 0.030 0.000 1.082 79 H CA 2.021 58.092 56.048 0.039 0.000 1.229 79 H CB 0.000 29.788 29.762 0.042 0.000 1.353 79 H HN 0.302 nan 8.280 nan 0.000 0.488 80 L N 1.296 122.622 121.223 0.170 0.000 1.990 80 L HA -0.160 4.180 4.340 0.000 0.000 0.213 80 L C 2.892 179.803 176.870 0.069 0.000 1.072 80 L CA 2.480 57.375 54.840 0.092 0.000 0.755 80 L CB -1.999 40.097 42.059 0.061 0.000 0.889 80 L HN 0.548 nan 8.230 nan 0.000 0.432 81 A N -0.480 122.380 122.820 0.067 0.000 1.908 81 A HA 0.052 4.372 4.320 0.000 0.000 0.218 81 A C 2.654 180.269 177.584 0.051 0.000 1.181 81 A CA 3.651 55.719 52.037 0.050 0.000 0.627 81 A CB -1.117 17.911 19.000 0.047 0.000 0.818 81 A HN 1.518 nan 8.150 nan 0.000 0.445 82 I N -0.071 120.541 120.570 0.070 0.000 2.133 82 I HA -0.107 4.063 4.170 0.000 0.000 0.238 82 I C 2.493 178.632 176.117 0.037 0.000 1.074 82 I CA 2.043 63.375 61.300 0.054 0.000 1.342 82 I CB -1.563 36.477 38.000 0.067 0.000 1.053 82 I HN 0.457 nan 8.210 nan 0.000 0.404 83 I N 1.206 121.801 120.570 0.041 0.000 2.236 83 I HA -0.205 3.965 4.170 0.000 0.000 0.249 83 I C 1.963 178.094 176.117 0.023 0.000 1.102 83 I CA 1.511 62.827 61.300 0.027 0.000 1.365 83 I CB -1.577 36.442 38.000 0.032 0.000 1.051 83 I HN 0.733 nan 8.210 nan 0.000 0.420 84 H N 2.574 121.661 119.070 0.028 0.000 2.761 84 H HA 0.338 4.894 4.556 0.000 0.000 0.284 84 H C 0.203 175.542 175.328 0.019 0.000 1.105 84 H CA -0.955 55.106 56.048 0.022 0.000 1.352 84 H CB -0.331 29.445 29.762 0.023 0.000 1.423 84 H HN 0.151 nan 8.280 nan 0.000 0.464 85 E N 3.764 123.972 120.200 0.013 0.000 2.351 85 E HA 0.031 4.381 4.350 0.000 0.000 0.241 85 E C -0.371 176.235 176.600 0.011 0.000 1.243 85 E CA 0.297 56.703 56.400 0.010 0.000 0.963 85 E CB -0.264 29.440 29.700 0.006 0.000 1.042 85 E HN 0.737 nan 8.360 nan 0.000 0.468 86 E N 1.545 121.753 120.200 0.013 0.000 2.299 86 E HA 0.274 4.624 4.350 0.000 0.000 0.265 86 E C 0.470 177.077 176.600 0.011 0.000 0.911 86 E CA -0.947 55.460 56.400 0.012 0.000 0.789 86 E CB 1.998 31.707 29.700 0.015 0.000 1.246 86 E HN 0.040 nan 8.360 nan 0.000 0.427 87 K N 1.150 121.556 120.400 0.009 0.000 2.401 87 K HA 0.162 4.482 4.320 0.000 0.000 0.176 87 K C 1.462 178.068 176.600 0.010 0.000 1.109 87 K CA 1.359 57.651 56.287 0.008 0.000 1.146 87 K CB -0.758 31.745 32.500 0.006 0.000 1.600 87 K HN 0.473 nan 8.250 nan 0.000 0.474 88 A N 0.350 123.176 122.820 0.009 0.000 2.121 88 A HA 0.009 4.329 4.320 0.000 0.000 0.218 88 A C 2.592 180.184 177.584 0.012 0.000 1.154 88 A CA 2.053 54.096 52.037 0.010 0.000 0.679 88 A CB -1.474 17.531 19.000 0.008 0.000 0.795 88 A HN 0.441 nan 8.150 nan 0.000 0.458 89 L N -1.200 120.030 121.223 0.013 0.000 1.976 89 L HA 0.076 4.416 4.340 0.000 0.000 0.209 89 L C 2.791 179.672 176.870 0.019 0.000 1.071 89 L CA 2.962 57.810 54.840 0.015 0.000 0.746 89 L CB -2.349 39.718 42.059 0.014 0.000 0.890 89 L HN 0.627 nan 8.230 nan 0.000 0.432 90 T N -2.542 112.024 114.554 0.021 0.000 3.284 90 T HA 0.542 4.892 4.350 0.000 0.000 0.252 90 T C 0.886 175.602 174.700 0.027 0.000 1.144 90 T CA 1.575 63.691 62.100 0.027 0.000 1.021 90 T CB -0.831 68.052 68.868 0.025 0.000 0.984 90 T HN 1.701 nan 8.240 nan 0.000 0.545 91 M N 1.216 120.829 119.600 0.022 0.000 3.600 91 M HA 0.566 5.047 4.480 0.000 0.000 0.397 91 M C -0.384 175.927 176.300 0.018 0.000 1.860 91 M CA -0.791 54.521 55.300 0.020 0.000 0.514 91 M CB -0.013 32.596 32.600 0.015 0.000 1.473 91 M HN 0.232 nan 8.290 nan 0.000 0.485 92 E N 1.675 121.887 120.200 0.020 0.000 2.406 92 E HA 0.306 4.656 4.350 0.000 0.000 0.258 92 E C -1.207 175.403 176.600 0.016 0.000 1.043 92 E CA 0.243 56.653 56.400 0.017 0.000 0.929 92 E CB 0.644 30.355 29.700 0.018 0.000 0.969 92 E HN 0.563 nan 8.360 nan 0.000 0.462 93 V N 8.368 128.290 119.914 0.013 0.000 2.348 93 V HA 0.109 4.229 4.120 0.000 0.000 0.270 93 V C 1.449 177.549 176.094 0.011 0.000 1.037 93 V CA -0.165 62.142 62.300 0.012 0.000 0.872 93 V CB 0.944 32.773 31.823 0.010 0.000 1.002 93 V HN 0.749 nan 8.190 nan 0.000 0.464 94 I N 4.653 125.230 120.570 0.013 0.000 2.400 94 I HA 0.039 4.209 4.170 0.000 0.000 0.248 94 I C 2.063 178.186 176.117 0.010 0.000 1.109 94 I CA 0.814 62.121 61.300 0.012 0.000 1.425 94 I CB -0.038 37.970 38.000 0.013 0.000 1.094 94 I HN 0.766 nan 8.210 nan 0.000 0.425 102 A N -0.691 122.137 122.820 0.013 0.000 1.937 102 A HA 0.470 4.790 4.320 0.000 0.000 0.245 102 A C 0.472 178.071 177.584 0.026 0.000 1.310 102 A CA 0.282 52.331 52.037 0.020 0.000 0.668 102 A CB -2.504 16.510 19.000 0.024 0.000 1.247 102 A HN 2.412 nan 8.150 nan 0.000 0.260 103 F N 2.898 122.862 119.950 0.024 0.000 2.604 103 F HA 0.485 5.012 4.527 0.000 0.000 0.393 103 F C 0.844 176.669 175.800 0.041 0.000 1.043 103 F CA 1.144 59.161 58.000 0.029 0.000 1.227 103 F CB -0.270 38.745 39.000 0.025 0.000 1.016 103 F HN 1.976 nan 8.300 nan 0.000 0.556 104 L N 2.089 123.343 121.223 0.051 0.000 2.892 104 L HA 0.685 5.026 4.340 0.000 0.000 0.269 104 L C -1.378 175.546 176.870 0.091 0.000 1.058 104 L CA -1.276 53.608 54.840 0.074 0.000 0.923 104 L CB 2.509 44.621 42.059 0.089 0.000 1.518 104 L HN 0.721 nan 8.230 nan 0.000 0.402 105 N N 0.604 119.378 118.700 0.122 0.000 2.504 105 N HA 0.341 5.082 4.740 0.000 0.000 0.280 105 N C -1.129 174.513 175.510 0.220 0.000 1.052 105 N CA -0.468 52.672 53.050 0.149 0.000 0.887 105 N CB 2.063 40.630 38.487 0.133 0.000 1.323 105 N HN 0.647 nan 8.380 nan 0.000 0.509 106 F N 1.762 121.747 119.950 0.059 0.000 2.075 106 F HA 0.456 4.983 4.527 -0.000 0.000 0.252 106 F C 0.764 176.655 175.800 0.152 0.000 1.007 106 F CA 0.500 58.546 58.000 0.077 0.000 1.170 106 F CB 0.022 39.043 39.000 0.036 0.000 1.844 106 F HN 0.658 nan 8.300 nan 0.000 0.548 107 Q N -0.263 119.333 119.800 -0.339 0.000 2.416 107 Q HA 0.609 4.949 4.340 0.000 0.000 0.281 107 Q C -0.600 175.445 176.000 0.075 0.000 1.067 107 Q CA -0.498 55.249 55.803 -0.093 0.000 0.809 107 Q CB -0.268 28.291 28.738 -0.299 0.000 1.418 107 Q HN 1.077 nan 8.270 nan 0.000 0.411 108 N N -0.237 118.606 118.700 0.238 0.000 2.290 108 N HA 0.083 4.823 4.740 0.000 0.000 0.269 108 N C 0.806 176.361 175.510 0.076 0.000 1.295 108 N CA 0.329 53.495 53.050 0.193 0.000 0.932 108 N CB 0.056 38.651 38.487 0.181 0.000 1.128 108 N HN 0.873 nan 8.380 nan 0.000 0.532 109 N N -1.330 117.403 118.700 0.054 0.000 2.520 109 N HA 0.014 4.754 4.740 0.000 0.000 0.185 109 N C 0.819 176.304 175.510 -0.043 0.000 1.068 109 N CA 0.227 53.285 53.050 0.014 0.000 0.911 109 N CB -0.182 38.302 38.487 -0.006 0.000 0.961 109 N HN 0.573 nan 8.380 nan 0.000 0.446 110 L N 0.195 121.382 121.223 -0.060 0.000 2.607 110 L HA 0.153 4.493 4.340 0.000 0.000 0.228 110 L C 0.316 177.249 176.870 0.104 0.000 1.123 110 L CA 0.185 54.979 54.840 -0.077 0.000 0.890 110 L CB 0.136 42.114 42.059 -0.136 0.000 1.103 110 L HN 0.183 nan 8.230 nan 0.000 0.468 111 Q N -0.078 119.721 119.800 -0.002 0.000 2.489 111 Q HA -0.233 4.107 4.340 0.000 0.000 0.259 111 Q C -0.226 175.659 176.000 -0.192 0.000 0.934 111 Q CA 0.616 56.369 55.803 -0.084 0.000 1.131 111 Q CB -1.317 27.405 28.738 -0.027 0.000 1.472 111 Q HN 0.595 nan 8.270 nan 0.000 0.560 112 Q N 1.151 120.845 119.800 -0.177 0.000 2.294 112 Q HA 0.315 4.655 4.340 0.000 0.000 0.257 112 Q C 0.510 176.448 176.000 -0.102 0.000 0.955 112 Q CA 0.191 55.816 55.803 -0.298 0.000 0.936 112 Q CB 1.060 29.665 28.738 -0.220 0.000 1.188 112 Q HN 0.230 nan 8.270 nan 0.000 0.420 113 T N -0.699 113.954 114.554 0.164 0.000 2.874 113 T HA 0.202 4.552 4.350 0.000 0.000 0.281 113 T C -1.925 172.886 174.700 0.185 0.000 0.994 113 T CA -1.945 60.299 62.100 0.239 0.000 1.015 113 T CB 0.944 69.968 68.868 0.260 0.000 1.028 113 T HN 0.201 nan 8.240 nan 0.000 0.523 114 P HA -0.146 nan 4.420 nan 0.000 0.217 114 P C 1.688 179.029 177.300 0.068 0.000 1.158 114 P CA 0.540 63.728 63.100 0.147 0.000 0.887 114 P CB -0.086 31.727 31.700 0.189 0.000 0.792 115 L N -1.226 120.023 121.223 0.043 0.000 2.081 115 L HA -0.222 4.119 4.340 0.000 0.000 0.212 115 L C 2.067 178.894 176.870 -0.071 0.000 1.080 115 L CA 2.022 56.839 54.840 -0.038 0.000 0.754 115 L CB -1.444 40.556 42.059 -0.098 0.000 0.893 115 L HN 0.084 nan 8.230 nan 0.000 0.433 116 H N -1.648 117.405 119.070 -0.027 0.000 2.353 116 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 116 H C 1.970 177.271 175.328 -0.045 0.000 1.090 116 H CA 1.637 57.664 56.048 -0.036 0.000 1.327 116 H CB -0.111 29.623 29.762 -0.046 0.000 1.383 116 H HN 0.171 nan 8.280 nan 0.000 0.508 117 L N 0.353 121.614 121.223 0.064 0.000 2.131 117 L HA -0.103 4.237 4.340 0.000 0.000 0.210 117 L C 2.586 179.459 176.870 0.005 0.000 1.092 117 L CA 1.538 56.380 54.840 0.004 0.000 0.759 117 L CB -1.665 40.367 42.059 -0.045 0.000 0.903 117 L HN 0.339 nan 8.230 nan 0.000 0.435 118 A N -0.332 122.489 122.820 0.003 0.000 1.908 118 A HA -0.147 4.173 4.320 0.000 0.000 0.218 118 A C 2.485 180.060 177.584 -0.015 0.000 1.181 118 A CA 2.008 54.041 52.037 -0.007 0.000 0.627 118 A CB -0.698 18.293 19.000 -0.015 0.000 0.818 118 A HN 0.222 nan 8.150 nan 0.000 0.445 119 V N 0.102 120.005 119.914 -0.018 0.000 2.255 119 V HA -0.225 3.895 4.120 0.000 0.000 0.243 119 V C 2.419 178.505 176.094 -0.014 0.000 1.038 119 V CA 1.845 64.131 62.300 -0.023 0.000 1.008 119 V CB -0.793 31.014 31.823 -0.026 0.000 0.645 119 V HN 0.563 nan 8.190 nan 0.000 0.449 120 I N 0.403 120.977 120.570 0.006 0.000 2.145 120 I HA -0.318 3.852 4.170 0.000 0.000 0.244 120 I C 2.441 178.555 176.117 -0.005 0.000 1.075 120 I CA 2.155 63.459 61.300 0.006 0.000 1.332 120 I CB -0.674 37.337 38.000 0.019 0.000 1.033 120 I HN 0.313 nan 8.210 nan 0.000 0.410 121 T N -0.035 114.516 114.554 -0.005 0.000 3.072 121 T HA -0.092 4.258 4.350 0.000 0.000 0.266 121 T C 0.834 175.527 174.700 -0.013 0.000 1.127 121 T CA 0.936 63.033 62.100 -0.006 0.000 1.107 121 T CB -0.385 68.482 68.868 -0.002 0.000 0.910 121 T HN 0.449 nan 8.240 nan 0.000 0.513 122 N N 1.608 120.296 118.700 -0.020 0.000 2.783 122 N HA -0.176 4.564 4.740 0.000 0.000 0.247 122 N C -0.745 174.750 175.510 -0.025 0.000 1.089 122 N CA 0.417 53.450 53.050 -0.029 0.000 0.690 122 N CB -1.528 36.939 38.487 -0.033 0.000 0.991 122 N HN 0.512 nan 8.380 nan 0.000 0.552 123 Q N -0.641 119.147 119.800 -0.020 0.000 2.700 123 Q HA 0.275 4.615 4.340 0.000 0.000 0.249 123 Q C -1.855 174.134 176.000 -0.019 0.000 1.033 123 Q CA -1.836 53.957 55.803 -0.016 0.000 0.804 123 Q CB 1.370 30.104 28.738 -0.008 0.000 1.164 123 Q HN 0.248 nan 8.270 nan 0.000 0.500 124 P HA -0.306 nan 4.420 nan 0.000 0.215 124 P C 1.191 178.478 177.300 -0.021 0.000 1.163 124 P CA 1.499 64.583 63.100 -0.027 0.000 0.894 124 P CB 0.262 31.944 31.700 -0.030 0.000 0.791 125 E N -0.079 120.112 120.200 -0.016 0.000 2.086 125 E HA -0.220 4.131 4.350 0.000 0.000 0.205 125 E C 1.931 178.527 176.600 -0.008 0.000 1.027 125 E CA 1.493 57.887 56.400 -0.011 0.000 0.830 125 E CB -1.613 28.082 29.700 -0.008 0.000 0.751 125 E HN 0.211 nan 8.360 nan 0.000 0.456 126 I N 1.831 122.398 120.570 -0.005 0.000 2.264 126 I HA -0.181 3.990 4.170 0.000 0.000 0.248 126 I C 2.586 178.701 176.117 -0.003 0.000 1.111 126 I CA 1.296 62.597 61.300 0.001 0.000 1.382 126 I CB -1.607 36.396 38.000 0.006 0.000 1.060 126 I HN 0.137 nan 8.210 nan 0.000 0.418 127 A N 0.520 123.333 122.820 -0.012 0.000 1.930 127 A HA -0.184 4.136 4.320 0.000 0.000 0.215 127 A C 2.256 179.828 177.584 -0.020 0.000 1.176 127 A CA 1.348 53.373 52.037 -0.021 0.000 0.632 127 A CB -0.524 18.456 19.000 -0.033 0.000 0.819 127 A HN 0.382 nan 8.150 nan 0.000 0.445 128 E N 0.931 121.120 120.200 -0.018 0.000 2.187 128 E HA -0.120 4.230 4.350 0.000 0.000 0.199 128 E C 0.977 177.571 176.600 -0.011 0.000 1.004 128 E CA 1.269 57.660 56.400 -0.016 0.000 0.813 128 E CB -0.373 29.319 29.700 -0.014 0.000 0.736 128 E HN 0.457 nan 8.360 nan 0.000 0.468 129 A N 1.212 124.029 122.820 -0.006 0.000 3.126 129 A HA 0.185 4.505 4.320 0.000 0.000 0.268 129 A C 1.018 178.604 177.584 0.002 0.000 1.605 129 A CA -0.349 51.688 52.037 -0.000 0.000 1.305 129 A CB -0.357 18.645 19.000 0.004 0.000 1.160 129 A HN 0.285 nan 8.150 nan 0.000 0.609 130 L N 0.503 121.725 121.223 -0.002 0.000 2.042 130 L HA -0.170 4.171 4.340 0.000 0.000 0.210 130 L C 1.750 178.626 176.870 0.011 0.000 1.076 130 L CA 1.785 56.625 54.840 0.001 0.000 0.749 130 L CB -1.368 40.690 42.059 -0.003 0.000 0.893 130 L HN 0.789 nan 8.230 nan 0.000 0.432 131 L N -2.018 119.212 121.223 0.011 0.000 6.706 131 L HA -0.273 4.068 4.340 0.000 0.000 0.053 131 L C 1.000 177.882 176.870 0.020 0.000 1.950 131 L CA 0.927 55.776 54.840 0.015 0.000 1.620 131 L CB -2.124 39.946 42.059 0.018 0.000 2.781 131 L HN 0.356 nan 8.230 nan 0.000 1.068 132 G N 0.401 109.216 108.800 0.025 0.000 2.202 132 G HA2 0.352 4.312 3.960 0.000 0.000 0.251 132 G HA3 0.352 4.312 3.960 0.000 0.000 0.251 132 G C 0.557 175.477 174.900 0.033 0.000 1.219 132 G CA 0.286 45.403 45.100 0.030 0.000 0.943 132 G HN 1.034 nan 8.290 nan 0.000 0.465 133 A N 3.001 125.841 122.820 0.034 0.000 2.522 133 A HA 0.397 4.717 4.320 0.000 0.000 0.285 133 A C 1.435 179.044 177.584 0.042 0.000 1.222 133 A CA 0.473 52.533 52.037 0.038 0.000 0.931 133 A CB -0.582 18.446 19.000 0.046 0.000 1.003 133 A HN 1.487 nan 8.150 nan 0.000 0.560 134 G N 1.192 110.013 108.800 0.035 0.000 2.353 134 G HA2 0.277 4.237 3.960 0.000 0.000 0.239 134 G HA3 0.277 4.237 3.960 0.000 0.000 0.239 134 G C 0.626 175.553 174.900 0.045 0.000 1.295 134 G CA 0.329 45.453 45.100 0.040 0.000 0.884 134 G HN 1.490 nan 8.290 nan 0.000 0.537 135 C N 2.750 122.087 119.300 0.062 0.000 0.844 135 C HA -0.142 4.318 4.460 0.000 0.000 0.523 135 C C 1.374 176.405 174.990 0.067 0.000 1.160 135 C CA 0.200 59.259 59.018 0.070 0.000 2.202 135 C CB -1.465 26.322 27.740 0.078 0.000 3.447 135 C HN 0.825 nan 8.230 nan 0.000 0.277 136 D N 4.829 125.271 120.400 0.071 0.000 2.349 136 D HA 0.011 4.652 4.640 0.000 0.000 0.215 136 D C -0.298 176.060 176.300 0.097 0.000 1.016 136 D CA 0.751 54.799 54.000 0.081 0.000 0.870 136 D CB -0.106 40.739 40.800 0.074 0.000 0.917 136 D HN 0.674 nan 8.370 nan 0.000 0.524 137 P HA 0.139 nan 4.420 nan 0.000 0.197 137 P C 1.340 178.722 177.300 0.135 0.000 1.115 137 P CA 0.341 63.499 63.100 0.097 0.000 0.896 137 P CB 0.858 32.593 31.700 0.058 0.000 0.737 138 E N 0.803 121.071 120.200 0.113 0.000 2.075 138 E HA 0.062 4.413 4.350 0.000 0.000 0.190 138 E C 1.515 178.197 176.600 0.138 0.000 0.969 138 E CA 0.380 56.859 56.400 0.133 0.000 0.815 138 E CB -0.908 28.855 29.700 0.105 0.000 0.776 138 E HN 0.380 nan 8.360 nan 0.000 0.457 139 L N 0.094 121.388 121.223 0.119 0.000 4.071 139 L HA -0.265 4.076 4.340 0.000 0.000 0.471 139 L C -0.175 176.832 176.870 0.228 0.000 1.096 139 L CA 0.567 55.496 54.840 0.148 0.000 0.865 139 L CB -1.267 40.850 42.059 0.097 0.000 1.802 139 L HN -0.054 nan 8.230 nan 0.000 0.946 140 R N 0.481 121.062 120.500 0.135 0.000 2.705 140 R HA 0.637 4.978 4.340 0.000 0.000 0.246 140 R C 0.039 176.250 176.300 -0.149 0.000 1.142 140 R CA -0.631 55.491 56.100 0.037 0.000 1.114 140 R CB 0.635 30.904 30.300 -0.051 0.000 1.256 140 R HN 0.287 nan 8.270 nan 0.000 0.536 141 D N -0.231 119.983 120.400 -0.309 0.000 2.666 141 D HA 0.162 4.802 4.640 0.000 0.000 0.252 141 D C 1.185 177.311 176.300 -0.290 0.000 1.143 141 D CA -0.430 53.357 54.000 -0.355 0.000 1.096 141 D CB 0.211 40.727 40.800 -0.473 0.000 1.260 141 D HN 0.382 nan 8.370 nan 0.000 0.633 142 F N -0.162 119.670 119.950 -0.197 0.000 2.604 142 F HA 0.173 4.699 4.527 -0.000 0.000 0.298 142 F C 1.607 177.341 175.800 -0.110 0.000 1.131 142 F CA 0.586 58.538 58.000 -0.080 0.000 1.457 142 F CB -0.208 38.770 39.000 -0.037 0.000 1.095 142 F HN -0.027 nan 8.300 nan 0.000 0.574 143 R N 0.252 120.159 120.500 -0.989 0.000 2.365 143 R HA 0.357 4.697 4.340 0.000 0.000 0.223 143 R C 1.378 177.094 176.300 -0.973 0.000 0.899 143 R CA 0.454 56.085 56.100 -0.781 0.000 1.059 143 R CB 0.454 30.278 30.300 -0.794 0.000 1.086 143 R HN 0.454 nan 8.270 nan 0.000 0.522 144 G N 1.119 109.153 108.800 -1.276 0.000 2.141 144 G HA2 -0.228 3.732 3.960 0.000 0.000 0.231 144 G HA3 -0.228 3.732 3.960 0.000 0.000 0.231 144 G C -0.461 174.054 174.900 -0.642 0.000 0.984 144 G CA -0.458 43.869 45.100 -1.289 0.000 0.660 144 G HN 0.244 nan 8.290 nan 0.000 0.525 145 N N 1.373 119.757 118.700 -0.527 0.000 2.518 145 N HA 0.472 5.212 4.740 0.000 0.000 0.283 145 N C 0.721 176.259 175.510 0.046 0.000 1.119 145 N CA 0.683 53.497 53.050 -0.394 0.000 0.983 145 N CB 1.337 39.685 38.487 -0.230 0.000 1.139 145 N HN 0.541 nan 8.380 nan 0.000 0.465 146 T N -1.514 113.286 114.554 0.409 0.000 2.902 146 T HA 0.293 4.644 4.350 0.000 0.000 0.280 146 T C -1.814 172.987 174.700 0.168 0.000 0.992 146 T CA -1.698 60.605 62.100 0.339 0.000 1.015 146 T CB 1.689 70.719 68.868 0.270 0.000 1.044 146 T HN 0.087 nan 8.240 nan 0.000 0.520 147 P HA -0.106 nan 4.420 nan 0.000 0.215 147 P C 1.697 178.960 177.300 -0.062 0.000 1.157 147 P CA 0.487 63.441 63.100 -0.243 0.000 0.874 147 P CB -0.080 31.385 31.700 -0.391 0.000 0.790 148 L N -1.329 119.848 121.223 -0.077 0.000 2.127 148 L HA -0.206 4.134 4.340 0.000 0.000 0.211 148 L C 2.078 178.917 176.870 -0.052 0.000 1.089 148 L CA 1.985 56.770 54.840 -0.091 0.000 0.757 148 L CB -1.357 40.612 42.059 -0.149 0.000 0.899 148 L HN 0.072 nan 8.230 nan 0.000 0.434 149 H N -1.263 117.798 119.070 -0.016 0.000 2.321 149 H HA -0.116 4.440 4.556 0.000 0.000 0.300 149 H C 2.225 177.558 175.328 0.009 0.000 1.087 149 H CA 2.050 58.103 56.048 0.008 0.000 1.319 149 H CB -0.125 29.644 29.762 0.012 0.000 1.379 149 H HN 0.282 nan 8.280 nan 0.000 0.501 150 L N -0.151 121.161 121.223 0.148 0.000 2.046 150 L HA -0.193 4.148 4.340 0.000 0.000 0.208 150 L C 2.739 179.623 176.870 0.023 0.000 1.077 150 L CA 0.876 55.760 54.840 0.074 0.000 0.747 150 L CB -0.527 41.581 42.059 0.082 0.000 0.896 150 L HN 0.366 nan 8.230 nan 0.000 0.432 151 A N -0.943 121.877 122.820 0.000 0.000 1.933 151 A HA -0.220 4.100 4.320 0.000 0.000 0.218 151 A C 2.334 179.888 177.584 -0.050 0.000 1.175 151 A CA 1.839 53.850 52.037 -0.043 0.000 0.628 151 A CB -1.028 17.938 19.000 -0.057 0.000 0.814 151 A HN 0.554 nan 8.150 nan 0.000 0.444 152 C N -0.071 119.231 119.300 0.003 0.000 2.464 152 C HA 0.001 4.461 4.460 0.000 0.000 0.278 152 C C 2.529 177.621 174.990 0.170 0.000 1.375 152 C CA 0.938 59.992 59.018 0.060 0.000 1.761 152 C CB -1.129 26.653 27.740 0.070 0.000 1.944 152 C HN 0.861 nan 8.230 nan 0.000 0.509 153 E N 0.481 120.751 120.200 0.118 0.000 2.318 153 E HA -0.100 4.250 4.350 0.000 0.000 0.193 153 E C 1.691 178.242 176.600 -0.082 0.000 0.998 153 E CA 0.519 56.958 56.400 0.064 0.000 0.859 153 E CB -0.341 29.390 29.700 0.052 0.000 0.812 153 E HN 0.634 nan 8.360 nan 0.000 0.492 154 Q N 0.411 120.170 119.800 -0.067 0.000 2.212 154 Q HA 0.089 4.430 4.340 0.000 0.000 0.199 154 Q C 1.112 176.941 176.000 -0.285 0.000 0.950 154 Q CA 0.838 56.569 55.803 -0.120 0.000 0.863 154 Q CB 0.391 29.072 28.738 -0.095 0.000 0.944 154 Q HN 0.529 nan 8.270 nan 0.000 0.465 155 G N 0.561 109.085 108.800 -0.461 0.000 2.141 155 G HA2 -0.277 3.683 3.960 0.000 0.000 0.231 155 G HA3 -0.277 3.683 3.960 0.000 0.000 0.231 155 G C -0.024 174.559 174.900 -0.528 0.000 0.984 155 G CA -0.042 44.441 45.100 -1.028 0.000 0.660 155 G HN 0.410 nan 8.290 nan 0.000 0.525 156 C N 1.539 120.665 119.300 -0.290 0.000 2.610 156 C HA 0.503 4.963 4.460 0.000 0.000 0.382 156 C C 2.231 177.128 174.990 -0.154 0.000 1.287 156 C CA 0.058 58.964 59.018 -0.187 0.000 1.640 156 C CB -0.882 26.784 27.740 -0.123 0.000 2.335 156 C HN 0.574 nan 8.230 nan 0.000 0.577 157 L N 6.614 127.750 121.223 -0.145 0.000 2.083 157 L HA 0.034 4.374 4.340 0.000 0.000 0.209 157 L C 2.485 179.309 176.870 -0.078 0.000 1.083 157 L CA 2.512 57.289 54.840 -0.104 0.000 0.752 157 L CB -0.787 41.219 42.059 -0.087 0.000 0.899 157 L HN 0.795 nan 8.230 nan 0.000 0.433 158 A N -1.532 121.244 122.820 -0.072 0.000 1.883 158 A HA -0.240 4.080 4.320 0.000 0.000 0.217 158 A C 2.429 179.979 177.584 -0.056 0.000 1.186 158 A CA 2.271 54.274 52.037 -0.057 0.000 0.624 158 A CB -1.050 17.919 19.000 -0.051 0.000 0.822 158 A HN 0.506 nan 8.150 nan 0.000 0.444 159 S N -0.601 115.061 115.700 -0.064 0.000 2.368 159 S HA -0.119 4.352 4.470 0.000 0.000 0.224 159 S C 1.908 176.469 174.600 -0.064 0.000 1.029 159 S CA 1.349 59.512 58.200 -0.061 0.000 0.988 159 S CB -0.500 62.662 63.200 -0.064 0.000 0.838 159 S HN 0.346 nan 8.310 nan 0.000 0.462 160 V N 1.752 121.624 119.914 -0.070 0.000 2.332 160 V HA -0.194 3.926 4.120 0.000 0.000 0.248 160 V C 2.575 178.633 176.094 -0.059 0.000 1.055 160 V CA 1.983 64.243 62.300 -0.067 0.000 1.038 160 V CB -1.524 30.259 31.823 -0.067 0.000 0.651 160 V HN 0.590 nan 8.190 nan 0.000 0.450 161 G N -0.518 108.249 108.800 -0.055 0.000 2.421 161 G HA2 -0.184 3.777 3.960 0.000 0.000 0.216 161 G HA3 -0.184 3.777 3.960 0.000 0.000 0.216 161 G C 1.663 176.536 174.900 -0.045 0.000 1.171 161 G CA 1.208 46.280 45.100 -0.047 0.000 0.775 161 G HN 0.375 nan 8.290 nan 0.000 0.543 162 V N 1.075 120.962 119.914 -0.045 0.000 2.283 162 V HA -0.031 4.089 4.120 0.000 0.000 0.243 162 V C 2.677 178.743 176.094 -0.046 0.000 1.039 162 V CA 1.197 63.472 62.300 -0.042 0.000 1.016 162 V CB -0.457 31.342 31.823 -0.039 0.000 0.650 162 V HN 0.320 nan 8.190 nan 0.000 0.449 163 L N 0.053 121.244 121.223 -0.054 0.000 2.721 163 L HA -0.103 4.237 4.340 0.000 0.000 0.241 163 L C 1.991 178.823 176.870 -0.064 0.000 1.168 163 L CA 0.943 55.746 54.840 -0.062 0.000 0.866 163 L CB -0.810 41.205 42.059 -0.074 0.000 0.996 163 L HN 0.347 nan 8.230 nan 0.000 0.451 164 T N -1.302 113.217 114.554 -0.059 0.000 3.023 164 T HA -0.036 4.314 4.350 0.000 0.000 0.249 164 T C 1.720 176.386 174.700 -0.057 0.000 1.050 164 T CA 0.445 62.508 62.100 -0.061 0.000 1.088 164 T CB 0.289 69.122 68.868 -0.058 0.000 0.946 164 T HN 0.413 nan 8.240 nan 0.000 0.480 165 Q N 1.440 121.211 119.800 -0.049 0.000 2.224 165 Q HA 0.141 4.481 4.340 0.000 0.000 0.203 165 Q C 0.948 176.921 176.000 -0.046 0.000 0.970 165 Q CA 0.678 56.454 55.803 -0.044 0.000 0.865 165 Q CB -0.765 27.952 28.738 -0.035 0.000 0.922 165 Q HN 0.110 nan 8.270 nan 0.000 0.445 166 S N 1.292 116.964 115.700 -0.045 0.000 2.752 166 S HA 0.008 4.478 4.470 0.000 0.000 0.329 166 S C -0.137 174.429 174.600 -0.056 0.000 1.204 166 S CA -0.324 57.851 58.200 -0.040 0.000 1.252 166 S CB -0.448 62.730 63.200 -0.036 0.000 1.053 166 S HN 0.434 nan 8.310 nan 0.000 0.533 167 C N 4.794 124.060 119.300 -0.057 0.000 3.060 167 C HA 0.130 4.590 4.460 0.000 0.000 0.409 167 C C 1.674 176.576 174.990 -0.147 0.000 1.128 167 C CA -0.427 58.532 59.018 -0.099 0.000 1.170 167 C CB -2.491 25.210 27.740 -0.065 0.000 1.762 167 C HN 0.949 nan 8.230 nan 0.000 0.586 168 T N -1.345 113.094 114.554 -0.192 0.000 3.417 168 T HA -0.074 4.277 4.350 0.000 0.000 0.279 168 T C 1.844 176.411 174.700 -0.222 0.000 0.918 168 T CA 0.573 62.565 62.100 -0.180 0.000 1.005 168 T CB -0.385 68.532 68.868 0.083 0.000 1.212 168 T HN 0.494 nan 8.240 nan 0.000 0.510 169 T N 3.278 117.750 114.554 -0.136 0.000 2.869 169 T HA -0.061 4.289 4.350 0.000 0.000 0.270 169 T C -0.598 174.030 174.700 -0.120 0.000 1.082 169 T CA 1.375 63.415 62.100 -0.101 0.000 1.123 169 T CB -0.842 67.969 68.868 -0.095 0.000 0.856 169 T HN 0.282 nan 8.240 nan 0.000 0.499 170 P HA 0.005 nan 4.420 nan 0.000 0.233 170 P C 0.445 177.692 177.300 -0.088 0.000 1.167 170 P CA 0.573 63.580 63.100 -0.155 0.000 0.770 170 P CB -0.137 31.451 31.700 -0.187 0.000 0.837 171 H N -0.071 119.005 119.070 0.010 0.000 2.326 171 H HA 0.108 4.664 4.556 0.000 0.000 0.358 171 H C 0.816 176.165 175.328 0.035 0.000 1.834 171 H CA -0.230 55.835 56.048 0.027 0.000 1.427 171 H CB -0.342 29.445 29.762 0.041 0.000 1.638 171 H HN -0.004 nan 8.280 nan 0.000 0.567 172 L N 0.977 122.330 121.223 0.218 0.000 2.399 172 L HA 0.064 4.404 4.340 0.000 0.000 0.266 172 L C 1.240 178.242 176.870 0.219 0.000 1.114 172 L CA 0.389 55.323 54.840 0.156 0.000 0.804 172 L CB 0.083 42.215 42.059 0.122 0.000 1.146 172 L HN 1.016 nan 8.230 nan 0.000 0.451 173 H N 0.710 119.816 119.070 0.061 0.000 4.897 173 H HA -0.222 4.334 4.556 0.000 0.000 0.105 173 H C 0.494 175.860 175.328 0.062 0.000 0.627 173 H CA 1.245 57.329 56.048 0.060 0.000 1.200 173 H CB -1.305 28.493 29.762 0.059 0.000 0.673 173 H HN 0.724 nan 8.280 nan 0.000 0.577 174 S N 0.837 116.490 115.700 -0.078 0.000 2.522 174 S HA -0.139 4.332 4.470 0.000 0.000 0.293 174 S C 2.046 176.513 174.600 -0.221 0.000 1.289 174 S CA 0.484 58.621 58.200 -0.105 0.000 1.028 174 S CB -0.066 63.134 63.200 -0.000 0.000 0.756 174 S HN 0.458 nan 8.310 nan 0.000 0.480 175 I N 0.725 121.197 120.570 -0.164 0.000 2.130 175 I HA -0.314 3.856 4.170 0.000 0.000 0.241 175 I C 2.173 178.170 176.117 -0.200 0.000 1.023 175 I CA 1.505 62.695 61.300 -0.183 0.000 1.293 175 I CB -0.617 37.288 38.000 -0.158 0.000 1.001 175 I HN 0.482 nan 8.210 nan 0.000 0.407 176 L N 0.089 121.220 121.223 -0.153 0.000 2.357 176 L HA -0.218 4.123 4.340 0.000 0.000 0.220 176 L C 1.930 178.733 176.870 -0.111 0.000 1.123 176 L CA 1.892 56.654 54.840 -0.129 0.000 0.782 176 L CB -0.639 41.364 42.059 -0.094 0.000 0.910 176 L HN 0.239 nan 8.230 nan 0.000 0.442 177 K N -1.679 118.649 120.400 -0.119 0.000 2.450 177 K HA 0.371 4.691 4.320 0.000 0.000 0.206 177 K C 0.545 177.103 176.600 -0.071 0.000 1.148 177 K CA 0.400 56.641 56.287 -0.077 0.000 1.014 177 K CB 0.334 32.797 32.500 -0.062 0.000 0.966 177 K HN 0.095 nan 8.250 nan 0.000 0.566 178 A N 1.369 124.105 122.820 -0.140 0.000 2.483 178 A HA 0.384 4.704 4.320 0.000 0.000 0.238 178 A C 0.283 178.003 177.584 0.226 0.000 1.070 178 A CA 0.329 52.343 52.037 -0.039 0.000 0.770 178 A CB -0.122 18.859 19.000 -0.032 0.000 1.008 178 A HN 0.281 nan 8.150 nan 0.000 0.497 179 T N -0.128 114.587 114.554 0.268 0.000 2.900 179 T HA 0.580 4.930 4.350 0.000 0.000 0.295 179 T C -0.272 174.469 174.700 0.068 0.000 1.044 179 T CA -0.913 61.345 62.100 0.264 0.000 0.995 179 T CB 1.200 70.189 68.868 0.201 0.000 1.072 179 T HN 0.824 nan 8.240 nan 0.000 0.473 180 N N 0.634 119.255 118.700 -0.131 0.000 2.322 180 N HA 0.124 4.864 4.740 0.000 0.000 0.270 180 N C 0.332 175.838 175.510 -0.006 0.000 1.286 180 N CA -0.893 51.995 53.050 -0.269 0.000 0.948 180 N CB -0.272 37.978 38.487 -0.395 0.000 1.164 180 N HN 0.529 nan 8.380 nan 0.000 0.551 181 Y N -1.254 118.978 120.300 -0.113 0.000 2.716 181 Y HA -0.009 4.542 4.550 0.001 0.000 0.302 181 Y C 0.661 176.501 175.900 -0.101 0.000 1.160 181 Y CA 0.166 58.216 58.100 -0.083 0.000 1.362 181 Y CB -1.302 37.113 38.460 -0.075 0.000 0.988 181 Y HN 0.600 nan 8.280 nan 0.000 0.546 182 N N -1.230 117.464 118.700 -0.009 0.000 2.184 182 N HA 0.171 4.911 4.740 0.000 0.000 0.206 182 N C 1.289 176.615 175.510 -0.306 0.000 1.151 182 N CA 0.389 53.327 53.050 -0.186 0.000 0.878 182 N CB 0.627 38.947 38.487 -0.279 0.000 1.014 182 N HN 0.286 nan 8.380 nan 0.000 0.512 183 G N 1.535 110.272 108.800 -0.105 0.000 2.153 183 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 183 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 183 G C -0.332 174.578 174.900 0.017 0.000 0.994 183 G CA 0.066 45.144 45.100 -0.037 0.000 0.698 183 G HN 0.439 nan 8.290 nan 0.000 0.521 184 H N 0.795 119.914 119.070 0.081 0.000 2.580 184 H HA 0.482 5.038 4.556 0.001 0.000 0.322 184 H C 0.941 176.473 175.328 0.340 0.000 1.082 184 H CA 0.575 56.727 56.048 0.173 0.000 1.383 184 H CB 0.968 30.790 29.762 0.101 0.000 1.450 184 H HN 0.194 nan 8.280 nan 0.000 0.505 185 T N 1.644 116.587 114.554 0.649 0.000 2.824 185 T HA 0.070 4.421 4.350 0.000 0.000 0.277 185 T C 1.623 176.444 174.700 0.202 0.000 0.975 185 T CA -0.620 61.657 62.100 0.295 0.000 0.966 185 T CB 0.925 69.767 68.868 -0.042 0.000 1.054 185 T HN 0.689 nan 8.240 nan 0.000 0.533 186 C N 0.893 120.193 119.300 -0.001 0.000 2.425 186 C HA -0.026 4.434 4.460 0.000 0.000 0.277 186 C C 2.753 177.741 174.990 -0.004 0.000 1.280 186 C CA 0.084 59.076 59.018 -0.044 0.000 1.744 186 C CB -1.173 26.457 27.740 -0.183 0.000 1.989 186 C HN 0.700 nan 8.230 nan 0.000 0.491 187 L N 0.393 121.570 121.223 -0.077 0.000 2.017 187 L HA -0.142 4.198 4.340 0.000 0.000 0.208 187 L C 2.619 179.450 176.870 -0.066 0.000 1.073 187 L CA 2.109 56.886 54.840 -0.105 0.000 0.745 187 L CB -1.251 40.687 42.059 -0.203 0.000 0.894 187 L HN 0.445 nan 8.230 nan 0.000 0.432 188 H N -0.151 118.937 119.070 0.030 0.000 2.290 188 H HA -0.159 4.397 4.556 0.000 0.000 0.298 188 H C 2.328 177.599 175.328 -0.095 0.000 1.087 188 H CA 1.350 57.387 56.048 -0.019 0.000 1.291 188 H CB -0.358 29.426 29.762 0.036 0.000 1.369 188 H HN 0.217 nan 8.280 nan 0.000 0.492 189 L N 0.571 121.848 121.223 0.091 0.000 2.042 189 L HA -0.121 4.220 4.340 0.000 0.000 0.210 189 L C 2.695 179.671 176.870 0.177 0.000 1.076 189 L CA 1.645 56.538 54.840 0.090 0.000 0.749 189 L CB -1.597 40.572 42.059 0.183 0.000 0.893 189 L HN 0.222 nan 8.230 nan 0.000 0.432 190 A N -1.497 121.418 122.820 0.158 0.000 1.969 190 A HA -0.118 4.202 4.320 0.000 0.000 0.218 190 A C 2.540 180.155 177.584 0.051 0.000 1.169 190 A CA 1.631 53.792 52.037 0.206 0.000 0.635 190 A CB -0.403 18.702 19.000 0.175 0.000 0.810 190 A HN 0.428 nan 8.150 nan 0.000 0.445 191 S N -0.155 115.548 115.700 0.004 0.000 2.371 191 S HA -0.029 4.441 4.470 0.000 0.000 0.224 191 S C 1.760 176.281 174.600 -0.132 0.000 1.029 191 S CA 1.159 59.334 58.200 -0.043 0.000 0.978 191 S CB -0.425 62.774 63.200 -0.002 0.000 0.833 191 S HN 0.557 nan 8.310 nan 0.000 0.466 192 I N 0.818 121.273 120.570 -0.191 0.000 2.264 192 I HA -0.209 3.961 4.170 0.000 0.000 0.248 192 I C 1.270 177.075 176.117 -0.519 0.000 1.111 192 I CA 1.392 62.473 61.300 -0.365 0.000 1.382 192 I CB -0.379 37.322 38.000 -0.498 0.000 1.060 192 I HN 0.339 nan 8.210 nan 0.000 0.418 193 H N 0.239 119.102 119.070 -0.344 0.000 2.519 193 H HA 0.281 4.838 4.556 0.001 0.000 0.289 193 H C 1.408 176.271 175.328 -0.775 0.000 1.040 193 H CA 0.426 56.114 56.048 -0.601 0.000 1.165 193 H CB 0.050 29.301 29.762 -0.852 0.000 1.462 193 H HN 0.339 nan 8.280 nan 0.000 0.555 194 G N 0.732 109.313 108.800 -0.366 0.000 2.258 194 G HA2 -0.362 3.599 3.960 0.000 0.000 0.274 194 G HA3 -0.362 3.599 3.960 0.000 0.000 0.274 194 G C -0.459 174.359 174.900 -0.137 0.000 1.021 194 G CA 0.011 44.980 45.100 -0.218 0.000 0.798 194 G HN 0.412 nan 8.290 nan 0.000 0.507 195 Y N -0.129 120.196 120.300 0.041 0.000 2.623 195 Y HA 0.372 4.923 4.550 0.001 0.000 0.341 195 Y C 1.885 177.789 175.900 0.007 0.000 1.292 195 Y CA -1.274 56.839 58.100 0.022 0.000 1.840 195 Y CB -0.158 38.315 38.460 0.023 0.000 1.865 195 Y HN 0.118 nan 8.280 nan 0.000 0.440 196 L N 1.080 122.376 121.223 0.120 0.000 2.211 196 L HA -0.222 4.118 4.340 0.000 0.000 0.216 196 L C 2.289 179.193 176.870 0.057 0.000 1.092 196 L CA 2.003 56.881 54.840 0.063 0.000 0.767 196 L CB -1.035 41.046 42.059 0.038 0.000 0.894 196 L HN 0.676 nan 8.230 nan 0.000 0.437 197 G N -1.428 107.414 108.800 0.069 0.000 2.453 197 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 197 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 197 G C 1.522 176.439 174.900 0.028 0.000 1.147 197 G CA 0.230 45.351 45.100 0.035 0.000 0.802 197 G HN 0.263 nan 8.290 nan 0.000 0.535 198 I N 1.072 121.675 120.570 0.055 0.000 2.353 198 I HA -0.067 4.103 4.170 0.000 0.000 0.248 198 I C 2.851 178.987 176.117 0.031 0.000 1.119 198 I CA 0.658 61.980 61.300 0.036 0.000 1.417 198 I CB -0.976 37.067 38.000 0.072 0.000 1.078 198 I HN 0.003 nan 8.210 nan 0.000 0.421 199 V N 0.990 120.933 119.914 0.049 0.000 2.407 199 V HA -0.278 3.842 4.120 0.000 0.000 0.248 199 V C 2.570 178.664 176.094 0.000 0.000 1.055 199 V CA 1.917 64.229 62.300 0.019 0.000 1.049 199 V CB -0.599 31.236 31.823 0.019 0.000 0.662 199 V HN 0.432 nan 8.190 nan 0.000 0.455 200 E N -0.232 119.971 120.200 0.005 0.000 2.047 200 E HA -0.197 4.153 4.350 0.000 0.000 0.191 200 E C 2.284 178.876 176.600 -0.013 0.000 0.987 200 E CA 1.183 57.580 56.400 -0.005 0.000 0.799 200 E CB -0.170 29.529 29.700 -0.001 0.000 0.752 200 E HN 0.440 nan 8.360 nan 0.000 0.449 201 L N 1.204 122.419 121.223 -0.013 0.000 2.042 201 L HA -0.206 4.134 4.340 0.000 0.000 0.210 201 L C 2.120 178.973 176.870 -0.030 0.000 1.076 201 L CA 1.609 56.435 54.840 -0.022 0.000 0.749 201 L CB -0.789 41.254 42.059 -0.026 0.000 0.893 201 L HN 0.324 nan 8.230 nan 0.000 0.432 202 L N -0.626 120.578 121.223 -0.031 0.000 1.970 202 L HA -0.237 4.103 4.340 0.000 0.000 0.212 202 L C 2.642 179.486 176.870 -0.043 0.000 1.071 202 L CA 1.357 56.171 54.840 -0.043 0.000 0.751 202 L CB -0.800 41.231 42.059 -0.047 0.000 0.889 202 L HN 0.104 nan 8.230 nan 0.000 0.432 203 V N -0.791 119.101 119.914 -0.037 0.000 2.469 203 V HA -0.296 3.824 4.120 0.000 0.000 0.251 203 V C 2.725 178.802 176.094 -0.029 0.000 1.064 203 V CA 1.935 64.215 62.300 -0.034 0.000 1.066 203 V CB -0.569 31.238 31.823 -0.027 0.000 0.667 203 V HN 0.526 nan 8.190 nan 0.000 0.461 204 S N -0.066 115.618 115.700 -0.027 0.000 2.368 204 S HA -0.100 4.370 4.470 0.000 0.000 0.225 204 S C 1.783 176.366 174.600 -0.028 0.000 1.030 204 S CA 1.430 59.615 58.200 -0.025 0.000 0.999 204 S CB -0.307 62.879 63.200 -0.023 0.000 0.844 204 S HN 0.575 nan 8.310 nan 0.000 0.459 205 L N 0.473 121.675 121.223 -0.035 0.000 2.610 205 L HA 0.265 4.605 4.340 0.000 0.000 0.232 205 L C 1.634 178.479 176.870 -0.041 0.000 1.149 205 L CA 0.532 55.348 54.840 -0.040 0.000 0.872 205 L CB -0.225 41.806 42.059 -0.048 0.000 0.992 205 L HN 0.644 nan 8.230 nan 0.000 0.447 206 G N -0.575 108.203 108.800 -0.038 0.000 2.151 206 G HA2 -0.100 3.861 3.960 0.000 0.000 0.140 206 G HA3 -0.100 3.861 3.960 0.000 0.000 0.140 206 G C 0.180 175.056 174.900 -0.040 0.000 1.020 206 G CA -0.267 44.812 45.100 -0.035 0.000 0.688 206 G HN 0.360 nan 8.290 nan 0.000 0.500 207 A N 0.210 123.001 122.820 -0.048 0.000 2.354 207 A HA 0.571 4.892 4.320 0.000 0.000 0.269 207 A C 0.186 177.740 177.584 -0.050 0.000 1.109 207 A CA 0.234 52.235 52.037 -0.059 0.000 0.800 207 A CB 0.590 19.545 19.000 -0.075 0.000 1.045 207 A HN 0.350 nan 8.150 nan 0.000 0.489 208 D N 2.579 122.949 120.400 -0.050 0.000 2.374 208 D HA 0.096 4.736 4.640 0.000 0.000 0.240 208 D C 1.016 177.289 176.300 -0.046 0.000 1.229 208 D CA 0.053 54.034 54.000 -0.032 0.000 0.895 208 D CB 0.914 41.707 40.800 -0.012 0.000 1.046 208 D HN 0.157 nan 8.370 nan 0.000 0.498 209 V N 4.293 124.186 119.914 -0.034 0.000 2.688 209 V HA -0.225 3.895 4.120 0.000 0.000 0.256 209 V C 1.040 177.129 176.094 -0.009 0.000 1.084 209 V CA 1.790 64.070 62.300 -0.033 0.000 1.103 209 V CB -0.437 31.374 31.823 -0.020 0.000 0.688 209 V HN 0.525 nan 8.190 nan 0.000 0.480 210 N N 0.059 118.765 118.700 0.010 0.000 2.251 210 N HA 0.390 5.130 4.740 0.000 0.000 0.217 210 N C 0.257 175.813 175.510 0.076 0.000 1.124 210 N CA 0.365 53.444 53.050 0.047 0.000 0.843 210 N CB 0.362 38.876 38.487 0.044 0.000 1.024 210 N HN 0.492 nan 8.380 nan 0.000 0.501 211 A N 0.746 123.596 122.820 0.051 0.000 2.531 211 A HA 0.136 4.456 4.320 0.000 0.000 0.236 211 A C 0.146 177.867 177.584 0.229 0.000 1.062 211 A CA 0.317 52.411 52.037 0.094 0.000 0.760 211 A CB 0.297 19.304 19.000 0.012 0.000 0.995 211 A HN 0.246 nan 8.150 nan 0.000 0.501 212 Q N 0.258 120.192 119.800 0.223 0.000 2.257 212 Q HA 0.508 4.848 4.340 0.000 0.000 0.262 212 Q C -0.692 175.404 176.000 0.160 0.000 0.997 212 Q CA -0.561 55.356 55.803 0.189 0.000 0.873 212 Q CB 1.581 30.382 28.738 0.105 0.000 1.312 212 Q HN 0.794 nan 8.270 nan 0.000 0.450 213 E N 1.561 121.737 120.200 -0.040 0.000 2.216 213 E HA 0.264 4.615 4.350 0.000 0.000 0.279 213 E C -2.142 174.393 176.600 -0.108 0.000 0.997 213 E CA -2.067 54.245 56.400 -0.146 0.000 0.817 213 E CB 0.720 30.203 29.700 -0.361 0.000 1.096 213 E HN 0.230 nan 8.360 nan 0.000 0.393 214 P HA -0.205 nan 4.420 nan 0.000 0.219 214 P C 0.474 177.835 177.300 0.102 0.000 1.146 214 P CA 0.789 63.939 63.100 0.083 0.000 0.808 214 P CB 0.091 31.830 31.700 0.065 0.000 0.779 215 C N -0.461 118.815 119.300 -0.041 0.000 2.432 215 C HA -0.036 4.425 4.460 0.000 0.000 0.277 215 C C 2.329 177.297 174.990 -0.037 0.000 1.249 215 C CA 1.638 60.645 59.018 -0.019 0.000 1.725 215 C CB -1.916 25.781 27.740 -0.073 0.000 2.028 215 C HN 0.322 nan 8.230 nan 0.000 0.477 216 N N -1.766 116.759 118.700 -0.291 0.000 2.118 216 N HA 0.181 4.921 4.740 0.000 0.000 0.226 216 N C 0.816 175.658 175.510 -1.113 0.000 1.305 216 N CA 0.941 53.691 53.050 -0.501 0.000 0.890 216 N CB 0.527 38.867 38.487 -0.244 0.000 1.118 216 N HN 0.423 nan 8.380 nan 0.000 0.511 217 G N 1.181 109.315 108.800 -1.110 0.000 2.143 217 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 217 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 217 G C -0.083 174.559 174.900 -0.429 0.000 0.991 217 G CA 0.120 44.703 45.100 -0.861 0.000 0.689 217 G HN 0.353 nan 8.290 nan 0.000 0.522 218 R N 0.823 121.097 120.500 -0.377 0.000 2.590 218 R HA 0.467 4.808 4.340 0.000 0.000 0.274 218 R C 1.229 177.562 176.300 0.056 0.000 1.061 218 R CA 0.722 56.669 56.100 -0.256 0.000 1.081 218 R CB 0.428 30.625 30.300 -0.172 0.000 0.984 218 R HN 0.428 nan 8.270 nan 0.000 0.448 219 T N -1.479 113.300 114.554 0.375 0.000 2.912 219 T HA 0.365 4.715 4.350 0.000 0.000 0.280 219 T C 1.274 176.143 174.700 0.281 0.000 0.989 219 T CA -0.463 61.838 62.100 0.335 0.000 0.995 219 T CB 1.677 70.703 68.868 0.263 0.000 1.077 219 T HN 0.560 nan 8.240 nan 0.000 0.531 220 A N 0.165 123.137 122.820 0.254 0.000 2.076 220 A HA 0.022 4.343 4.320 0.000 0.000 0.220 220 A C 2.035 179.668 177.584 0.081 0.000 1.160 220 A CA 1.168 53.312 52.037 0.178 0.000 0.653 220 A CB -0.944 18.120 19.000 0.107 0.000 0.801 220 A HN 0.754 nan 8.150 nan 0.000 0.455 221 L N -1.053 120.194 121.223 0.040 0.000 2.156 221 L HA -0.064 4.276 4.340 0.000 0.000 0.208 221 L C 2.201 179.032 176.870 -0.066 0.000 1.095 221 L CA 1.785 56.599 54.840 -0.043 0.000 0.770 221 L CB -0.740 41.257 42.059 -0.103 0.000 0.914 221 L HN 0.499 nan 8.230 nan 0.000 0.439 222 H N -0.590 118.498 119.070 0.030 0.000 2.357 222 H HA -0.042 4.514 4.556 0.000 0.000 0.301 222 H C 2.245 177.571 175.328 -0.003 0.000 1.082 222 H CA 1.910 57.969 56.048 0.018 0.000 1.342 222 H CB -0.001 29.771 29.762 0.016 0.000 1.389 222 H HN 0.343 nan 8.280 nan 0.000 0.511 223 L N 0.076 121.373 121.223 0.123 0.000 2.093 223 L HA -0.083 4.258 4.340 0.000 0.000 0.208 223 L C 2.895 179.765 176.870 -0.001 0.000 1.085 223 L CA 0.787 55.652 54.840 0.041 0.000 0.755 223 L CB -0.467 41.608 42.059 0.026 0.000 0.904 223 L HN 0.183 nan 8.230 nan 0.000 0.435 224 A N -0.269 122.549 122.820 -0.002 0.000 1.933 224 A HA -0.127 4.193 4.320 0.000 0.000 0.218 224 A C 2.348 179.913 177.584 -0.031 0.000 1.175 224 A CA 1.558 53.579 52.037 -0.027 0.000 0.628 224 A CB -0.684 18.301 19.000 -0.025 0.000 0.814 224 A HN 0.186 nan 8.150 nan 0.000 0.444 225 V N 0.538 120.439 119.914 -0.023 0.000 2.358 225 V HA -0.222 3.899 4.120 0.000 0.000 0.246 225 V C 2.397 178.470 176.094 -0.035 0.000 1.047 225 V CA 2.222 64.502 62.300 -0.033 0.000 1.035 225 V CB -0.582 31.224 31.823 -0.027 0.000 0.658 225 V HN 0.726 nan 8.190 nan 0.000 0.452 226 D N -0.062 120.328 120.400 -0.016 0.000 2.117 226 D HA -0.153 4.487 4.640 0.000 0.000 0.197 226 D C 1.835 178.111 176.300 -0.039 0.000 0.987 226 D CA 1.068 55.054 54.000 -0.023 0.000 0.829 226 D CB 0.145 40.940 40.800 -0.009 0.000 0.961 226 D HN 0.275 nan 8.370 nan 0.000 0.460 227 L N 0.916 122.112 121.223 -0.046 0.000 2.552 227 L HA 0.025 4.366 4.340 0.000 0.000 0.227 227 L C 0.707 177.544 176.870 -0.055 0.000 1.146 227 L CA 0.741 55.545 54.840 -0.059 0.000 0.858 227 L CB -0.864 41.148 42.059 -0.078 0.000 0.969 227 L HN 0.146 nan 8.230 nan 0.000 0.451 228 Q N 0.270 120.039 119.800 -0.052 0.000 2.451 228 Q HA -0.289 4.052 4.340 0.000 0.000 0.305 228 Q C 0.131 176.101 176.000 -0.049 0.000 1.345 228 Q CA 0.593 56.364 55.803 -0.053 0.000 0.854 228 Q CB -2.306 26.401 28.738 -0.053 0.000 1.162 228 Q HN 0.697 nan 8.270 nan 0.000 0.440 229 N N 1.100 119.771 118.700 -0.048 0.000 2.546 229 N HA 0.199 4.939 4.740 0.000 0.000 0.238 229 N C -1.284 174.203 175.510 -0.038 0.000 0.984 229 N CA -1.769 51.255 53.050 -0.044 0.000 0.935 229 N CB 1.074 39.530 38.487 -0.051 0.000 1.122 229 N HN -0.093 nan 8.380 nan 0.000 0.510 230 P HA -0.062 nan 4.420 nan 0.000 0.218 230 P C 0.259 177.545 177.300 -0.024 0.000 1.152 230 P CA 0.984 64.066 63.100 -0.030 0.000 0.826 230 P CB 0.476 32.159 31.700 -0.030 0.000 0.790 231 D N 0.141 120.528 120.400 -0.022 0.000 2.123 231 D HA -0.148 4.492 4.640 0.000 0.000 0.196 231 D C 2.013 178.303 176.300 -0.016 0.000 0.992 231 D CA 0.832 54.822 54.000 -0.016 0.000 0.833 231 D CB -0.927 39.866 40.800 -0.012 0.000 0.954 231 D HN 0.079 nan 8.370 nan 0.000 0.455 232 L N 0.812 122.022 121.223 -0.022 0.000 2.046 232 L HA -0.129 4.211 4.340 0.000 0.000 0.208 232 L C 2.329 179.186 176.870 -0.021 0.000 1.077 232 L CA 1.383 56.210 54.840 -0.022 0.000 0.747 232 L CB -0.661 41.378 42.059 -0.033 0.000 0.896 232 L HN 0.084 nan 8.230 nan 0.000 0.432 233 V N -2.172 117.728 119.914 -0.024 0.000 2.427 233 V HA -0.149 3.971 4.120 0.000 0.000 0.248 233 V C 2.481 178.563 176.094 -0.021 0.000 1.051 233 V CA 1.801 64.086 62.300 -0.024 0.000 1.048 233 V CB -1.568 30.238 31.823 -0.027 0.000 0.666 233 V HN 0.672 nan 8.190 nan 0.000 0.456 234 S N 0.863 116.551 115.700 -0.019 0.000 2.423 234 S HA -0.092 4.378 4.470 0.000 0.000 0.231 234 S C 1.909 176.500 174.600 -0.015 0.000 1.014 234 S CA 1.587 59.777 58.200 -0.017 0.000 0.965 234 S CB -0.624 62.567 63.200 -0.015 0.000 0.785 234 S HN 0.605 nan 8.310 nan 0.000 0.495 235 L N 0.670 121.885 121.223 -0.013 0.000 2.240 235 L HA 0.339 4.679 4.340 0.000 0.000 0.211 235 L C 2.011 178.874 176.870 -0.012 0.000 1.106 235 L CA 1.175 56.009 54.840 -0.010 0.000 0.793 235 L CB -0.318 41.737 42.059 -0.006 0.000 0.927 235 L HN 0.302 nan 8.230 nan 0.000 0.446 236 L N -1.689 119.525 121.223 -0.014 0.000 2.341 236 L HA -0.088 4.252 4.340 0.000 0.000 0.214 236 L C 2.118 178.978 176.870 -0.016 0.000 1.115 236 L CA -0.009 54.822 54.840 -0.015 0.000 0.820 236 L CB -0.343 41.706 42.059 -0.016 0.000 0.944 236 L HN 0.254 nan 8.230 nan 0.000 0.452 237 L N 0.668 121.881 121.223 -0.017 0.000 2.027 237 L HA -0.182 4.159 4.340 0.000 0.000 0.206 237 L C 2.433 179.295 176.870 -0.015 0.000 1.074 237 L CA 1.832 56.661 54.840 -0.018 0.000 0.745 237 L CB -0.723 41.325 42.059 -0.019 0.000 0.898 237 L HN 0.320 nan 8.230 nan 0.000 0.433 238 K N -2.262 118.130 120.400 -0.013 0.000 2.525 238 K HA -0.022 4.298 4.320 0.000 0.000 0.192 238 K C 1.493 178.086 176.600 -0.011 0.000 1.029 238 K CA 0.814 57.094 56.287 -0.012 0.000 1.029 238 K CB -0.479 32.015 32.500 -0.011 0.000 0.814 238 K HN 0.198 nan 8.250 nan 0.000 0.503 239 C N 0.064 119.356 119.300 -0.012 0.000 2.906 239 C HA 0.405 4.865 4.460 0.000 0.000 0.274 239 C C 1.425 176.408 174.990 -0.012 0.000 1.257 239 C CA 0.092 59.103 59.018 -0.012 0.000 1.695 239 C CB -0.388 27.344 27.740 -0.014 0.000 1.958 239 C HN 0.850 nan 8.230 nan 0.000 0.619 240 G N 0.514 109.308 108.800 -0.011 0.000 2.184 240 G HA2 -0.001 3.959 3.960 0.000 0.000 0.206 240 G HA3 -0.001 3.959 3.960 0.000 0.000 0.206 240 G C 0.174 175.070 174.900 -0.007 0.000 0.995 240 G CA 0.038 45.133 45.100 -0.008 0.000 0.651 240 G HN 0.856 nan 8.290 nan 0.000 0.511 241 A N 0.587 123.401 122.820 -0.010 0.000 2.561 241 A HA 0.416 4.737 4.320 0.000 0.000 0.251 241 A C 0.488 178.065 177.584 -0.012 0.000 1.062 241 A CA 0.963 52.994 52.037 -0.010 0.000 0.761 241 A CB 0.176 19.166 19.000 -0.018 0.000 0.986 241 A HN 0.517 nan 8.150 nan 0.000 0.510 242 D N 2.971 123.369 120.400 -0.003 0.000 2.348 242 D HA 0.174 4.815 4.640 0.000 0.000 0.259 242 D C 1.489 177.780 176.300 -0.015 0.000 1.296 242 D CA 0.328 54.328 54.000 -0.001 0.000 0.931 242 D CB 0.466 41.277 40.800 0.017 0.000 1.067 242 D HN 0.405 nan 8.370 nan 0.000 0.503 243 V N 2.041 121.942 119.914 -0.022 0.000 2.546 243 V HA -0.203 3.917 4.120 0.000 0.000 0.254 243 V C 1.244 177.328 176.094 -0.016 0.000 1.076 243 V CA 1.091 63.372 62.300 -0.032 0.000 1.087 243 V CB -0.642 31.163 31.823 -0.029 0.000 0.674 243 V HN 0.387 nan 8.190 nan 0.000 0.470 244 N N 0.139 118.843 118.700 0.006 0.000 2.605 244 N HA 0.290 5.030 4.740 0.000 0.000 0.277 244 N C 0.219 175.765 175.510 0.060 0.000 1.355 244 N CA -0.278 52.794 53.050 0.037 0.000 0.849 244 N CB -0.257 38.250 38.487 0.033 0.000 1.111 244 N HN 0.285 nan 8.380 nan 0.000 0.441 245 R N 0.003 120.551 120.500 0.080 0.000 1.324 245 R HA -0.134 4.206 4.340 0.000 0.000 0.410 245 R C -1.037 175.384 176.300 0.201 0.000 1.331 245 R CA 0.245 56.415 56.100 0.116 0.000 1.209 245 R CB -1.386 28.979 30.300 0.108 0.000 3.484 245 R HN 0.366 nan 8.270 nan 0.000 0.489 246 V N 0.430 120.451 119.914 0.179 0.000 3.345 246 V HA 0.921 5.042 4.120 0.000 0.000 0.308 246 V C 0.725 176.863 176.094 0.074 0.000 1.168 246 V CA 0.081 62.496 62.300 0.191 0.000 1.024 246 V CB 1.903 33.788 31.823 0.103 0.000 1.211 246 V HN 1.003 nan 8.190 nan 0.000 0.461 247 T N -2.594 111.931 114.554 -0.049 0.000 2.897 247 T HA 0.454 4.804 4.350 0.000 0.000 0.278 247 T C 0.631 175.311 174.700 -0.034 0.000 0.981 247 T CA -0.223 61.751 62.100 -0.211 0.000 0.973 247 T CB 0.634 69.339 68.868 -0.272 0.000 1.092 247 T HN 0.551 nan 8.240 nan 0.000 0.543 248 Y N 0.161 120.414 120.300 -0.079 0.000 2.465 248 Y HA -0.028 4.522 4.550 0.001 0.000 0.289 248 Y C 2.542 178.385 175.900 -0.094 0.000 1.150 248 Y CA 0.716 58.778 58.100 -0.063 0.000 1.293 248 Y CB -1.100 37.335 38.460 -0.043 0.000 0.977 248 Y HN 0.679 nan 8.280 nan 0.000 0.556 249 Q N -0.918 118.872 119.800 -0.015 0.000 2.360 249 Q HA 0.231 4.572 4.340 0.000 0.000 0.202 249 Q C 1.377 177.075 176.000 -0.503 0.000 0.915 249 Q CA 0.420 56.099 55.803 -0.207 0.000 0.943 249 Q CB 0.303 28.950 28.738 -0.151 0.000 1.064 249 Q HN 0.507 nan 8.270 nan 0.000 0.511 250 G N 0.921 109.553 108.800 -0.280 0.000 2.225 250 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 250 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 250 G C -0.763 173.995 174.900 -0.236 0.000 1.060 250 G CA -0.122 44.837 45.100 -0.234 0.000 0.833 250 G HN 0.231 nan 8.290 nan 0.000 0.498 251 Y N 0.833 121.177 120.300 0.073 0.000 2.377 251 Y HA 0.639 5.190 4.550 0.000 0.000 0.339 251 Y C 0.960 177.005 175.900 0.241 0.000 1.011 251 Y CA -1.062 57.112 58.100 0.124 0.000 1.093 251 Y CB 1.735 40.257 38.460 0.103 0.000 1.201 251 Y HN 0.421 nan 8.280 nan 0.000 0.455 252 S N 2.453 118.400 115.700 0.412 0.000 2.632 252 S HA 0.320 4.790 4.470 0.000 0.000 0.267 252 S C -2.116 172.653 174.600 0.283 0.000 1.276 252 S CA -1.211 57.183 58.200 0.323 0.000 0.998 252 S CB 1.593 64.931 63.200 0.231 0.000 0.953 252 S HN 0.397 nan 8.310 nan 0.000 0.547 253 P HA -0.131 nan 4.420 nan 0.000 0.216 253 P C 1.121 178.472 177.300 0.084 0.000 1.150 253 P CA 1.126 64.174 63.100 -0.086 0.000 0.843 253 P CB -0.173 31.365 31.700 -0.271 0.000 0.787 254 Y N 0.776 121.080 120.300 0.006 0.000 2.224 254 Y HA -0.210 4.340 4.550 0.000 0.000 0.289 254 Y C 2.134 178.090 175.900 0.093 0.000 1.146 254 Y CA 1.639 59.747 58.100 0.013 0.000 1.182 254 Y CB -0.833 37.646 38.460 0.032 0.000 0.983 254 Y HN -0.024 nan 8.280 nan 0.000 0.524 255 Q N -0.737 119.187 119.800 0.207 0.000 2.439 255 Q HA -0.118 4.222 4.340 0.000 0.000 0.211 255 Q C 1.330 177.335 176.000 0.008 0.000 0.978 255 Q CA 0.694 56.602 55.803 0.175 0.000 0.897 255 Q CB -0.044 28.841 28.738 0.245 0.000 0.956 255 Q HN 0.377 nan 8.270 nan 0.000 0.483 256 L N -0.460 120.752 121.223 -0.018 0.000 2.558 256 L HA -0.022 4.318 4.340 0.000 0.000 0.225 256 L C 2.202 179.006 176.870 -0.109 0.000 1.128 256 L CA 1.239 56.046 54.840 -0.055 0.000 0.868 256 L CB -0.468 41.608 42.059 0.028 0.000 1.006 256 L HN 0.254 nan 8.230 nan 0.000 0.454 257 T N -5.107 109.306 114.554 -0.235 0.000 3.023 257 T HA -0.150 4.201 4.350 0.000 0.000 0.266 257 T C 0.809 175.284 174.700 -0.374 0.000 1.093 257 T CA -0.184 61.702 62.100 -0.356 0.000 1.129 257 T CB -0.311 68.206 68.868 -0.586 0.000 0.899 257 T HN 0.067 nan 8.240 nan 0.000 0.491 258 W N 2.453 123.600 121.300 -0.255 0.000 2.397 258 W HA 0.400 5.061 4.660 0.001 0.000 0.327 258 W C 1.445 177.882 176.519 -0.137 0.000 1.421 258 W CA 1.413 58.643 57.345 -0.192 0.000 1.288 258 W CB -0.368 28.976 29.460 -0.193 0.000 1.312 258 W HN 0.657 nan 8.180 nan 0.000 0.559 259 G N 2.952 111.785 108.800 0.054 0.000 2.195 259 G HA2 -0.235 3.726 3.960 0.000 0.000 0.224 259 G HA3 -0.235 3.726 3.960 0.000 0.000 0.224 259 G C 0.428 175.309 174.900 -0.031 0.000 0.990 259 G CA -0.446 44.673 45.100 0.031 0.000 0.639 259 G HN 0.365 nan 8.290 nan 0.000 0.514 260 R N 0.106 120.555 120.500 -0.085 0.000 2.691 260 R HA 0.623 4.963 4.340 0.000 0.000 0.259 260 R C -1.297 174.942 176.300 -0.102 0.000 1.048 260 R CA -1.630 54.416 56.100 -0.091 0.000 1.086 260 R CB -0.181 30.055 30.300 -0.107 0.000 1.166 260 R HN 0.076 nan 8.270 nan 0.000 0.526 261 P HA -0.015 nan 4.420 nan 0.000 0.214 261 P C 0.106 177.353 177.300 -0.088 0.000 1.167 261 P CA 0.641 63.696 63.100 -0.074 0.000 0.882 261 P CB 0.003 31.671 31.700 -0.054 0.000 0.777 262 S N 0.143 115.790 115.700 -0.087 0.000 2.946 262 S HA -0.035 4.435 4.470 0.000 0.000 0.349 262 S C 1.328 175.867 174.600 -0.102 0.000 1.189 262 S CA 0.595 58.744 58.200 -0.084 0.000 1.285 262 S CB -0.770 62.385 63.200 -0.075 0.000 1.010 262 S HN 0.314 nan 8.310 nan 0.000 0.538 263 T N 3.279 117.783 114.554 -0.084 0.000 2.951 263 T HA -0.095 4.255 4.350 0.000 0.000 0.268 263 T C 1.779 176.440 174.700 -0.064 0.000 1.073 263 T CA 0.807 62.856 62.100 -0.084 0.000 1.134 263 T CB -0.199 68.633 68.868 -0.060 0.000 0.884 263 T HN 0.674 nan 8.240 nan 0.000 0.479 264 R N 0.893 121.362 120.500 -0.052 0.000 2.120 264 R HA 0.041 4.382 4.340 0.000 0.000 0.234 264 R C 2.281 178.558 176.300 -0.038 0.000 1.123 264 R CA 1.206 57.283 56.100 -0.039 0.000 0.975 264 R CB -0.402 29.878 30.300 -0.034 0.000 0.866 264 R HN 0.464 nan 8.270 nan 0.000 0.446 265 I N 1.232 121.770 120.570 -0.052 0.000 2.233 265 I HA -0.250 3.920 4.170 0.000 0.000 0.243 265 I C 2.108 178.208 176.117 -0.029 0.000 1.093 265 I CA 1.204 62.476 61.300 -0.047 0.000 1.380 265 I CB -0.371 37.589 38.000 -0.067 0.000 1.067 265 I HN 0.346 nan 8.210 nan 0.000 0.413 266 Q N 0.606 120.364 119.800 -0.070 0.000 2.515 266 Q HA -0.131 4.210 4.340 0.000 0.000 0.212 266 Q C 1.599 177.645 176.000 0.077 0.000 0.970 266 Q CA 0.716 56.513 55.803 -0.010 0.000 0.941 266 Q CB -0.116 28.476 28.738 -0.243 0.000 0.998 266 Q HN 0.596 nan 8.270 nan 0.000 0.518 267 Q N 0.865 120.672 119.800 0.011 0.000 2.324 267 Q HA -0.054 4.287 4.340 0.000 0.000 0.207 267 Q C 1.680 177.674 176.000 -0.010 0.000 0.928 267 Q CA 0.888 56.691 55.803 0.000 0.000 0.890 267 Q CB 0.347 29.077 28.738 -0.014 0.000 1.001 267 Q HN 0.652 nan 8.270 nan 0.000 0.517 268 Q N -0.199 119.595 119.800 -0.009 0.000 2.444 268 Q HA 0.062 4.402 4.340 0.000 0.000 0.206 268 Q C 1.338 177.326 176.000 -0.020 0.000 0.948 268 Q CA 0.525 56.317 55.803 -0.018 0.000 0.946 268 Q CB 0.333 29.061 28.738 -0.017 0.000 1.027 268 Q HN 0.302 nan 8.270 nan 0.000 0.513 269 L N -0.723 120.497 121.223 -0.006 0.000 2.600 269 L HA 0.271 4.612 4.340 0.000 0.000 0.213 269 L C 2.274 179.027 176.870 -0.195 0.000 1.045 269 L CA 0.464 55.290 54.840 -0.022 0.000 0.863 269 L CB -0.434 41.690 42.059 0.109 0.000 1.189 269 L HN 0.331 nan 8.230 nan 0.000 0.484 270 G N 0.545 109.167 108.800 -0.297 0.000 2.599 270 G HA2 -0.350 3.610 3.960 0.000 0.000 0.219 270 G HA3 -0.350 3.610 3.960 0.000 0.000 0.219 270 G C 1.319 176.002 174.900 -0.361 0.000 1.193 270 G CA 1.193 45.898 45.100 -0.659 0.000 0.778 270 G HN 0.389 nan 8.290 nan 0.000 0.589 271 Q N -0.028 119.662 119.800 -0.183 0.000 2.029 271 Q HA -0.137 4.203 4.340 0.000 0.000 0.209 271 Q C 2.738 178.671 176.000 -0.111 0.000 0.999 271 Q CA 1.710 57.444 55.803 -0.115 0.000 0.857 271 Q CB -0.444 28.251 28.738 -0.071 0.000 0.926 271 Q HN 0.528 nan 8.270 nan 0.000 0.415 272 L N 0.330 121.489 121.223 -0.106 0.000 2.093 272 L HA -0.056 4.284 4.340 0.000 0.000 0.208 272 L C 1.053 177.871 176.870 -0.087 0.000 1.085 272 L CA 0.442 55.234 54.840 -0.080 0.000 0.755 272 L CB -0.781 41.241 42.059 -0.061 0.000 0.904 272 L HN 0.134 nan 8.230 nan 0.000 0.435 273 T N 1.879 116.351 114.554 -0.137 0.000 2.916 273 T HA 0.199 4.549 4.350 0.000 0.000 0.303 273 T C 0.317 174.964 174.700 -0.088 0.000 1.025 273 T CA -0.412 61.619 62.100 -0.115 0.000 1.142 273 T CB 0.779 69.536 68.868 -0.185 0.000 0.947 273 T HN 0.017 nan 8.240 nan 0.000 0.544 274 L N 3.244 124.447 121.223 -0.032 0.000 2.559 274 L HA -0.032 4.308 4.340 0.000 0.000 0.282 274 L C 1.708 178.572 176.870 -0.011 0.000 1.232 274 L CA -0.361 54.471 54.840 -0.014 0.000 0.885 274 L CB 0.394 42.458 42.059 0.008 0.000 1.131 274 L HN 0.731 nan 8.230 nan 0.000 0.498 275 E N 1.551 121.745 120.200 -0.011 0.000 2.147 275 E HA -0.237 4.114 4.350 0.000 0.000 0.199 275 E C 0.936 177.552 176.600 0.026 0.000 1.005 275 E CA 1.549 57.949 56.400 0.000 0.000 0.810 275 E CB -0.203 29.497 29.700 0.000 0.000 0.736 275 E HN 0.465 nan 8.360 nan 0.000 0.460 276 N N -0.666 118.050 118.700 0.027 0.000 2.320 276 N HA 0.114 4.854 4.740 0.000 0.000 0.237 276 N C -0.478 175.067 175.510 0.058 0.000 1.129 276 N CA 0.072 53.143 53.050 0.034 0.000 0.854 276 N CB 0.363 38.858 38.487 0.014 0.000 1.083 276 N HN -0.022 nan 8.380 nan 0.000 0.504 277 L N -0.106 121.171 121.223 0.089 0.000 3.358 277 L HA 0.334 4.674 4.340 0.000 0.000 0.301 277 L C 1.028 178.044 176.870 0.243 0.000 1.276 277 L CA 0.393 55.318 54.840 0.141 0.000 1.028 277 L CB 0.420 42.546 42.059 0.112 0.000 1.421 277 L HN 0.134 nan 8.230 nan 0.000 0.604 278 Q N -1.209 118.743 119.800 0.253 0.000 2.442 278 Q HA 0.231 4.571 4.340 0.000 0.000 0.228 278 Q C 0.786 177.091 176.000 0.509 0.000 0.902 278 Q CA 0.230 56.336 55.803 0.506 0.000 0.933 278 Q CB 1.195 30.119 28.738 0.311 0.000 1.071 278 Q HN 0.382 nan 8.270 nan 0.000 0.562 279 M N 0.950 120.646 119.600 0.160 0.000 2.368 279 M HA 0.294 4.775 4.480 0.000 0.000 0.311 279 M C -1.180 175.048 176.300 -0.121 0.000 1.168 279 M CA -0.653 54.558 55.300 -0.148 0.000 1.044 279 M CB 0.906 33.427 32.600 -0.131 0.000 1.506 279 M HN 0.003 nan 8.290 nan 0.000 0.475 280 L N 3.070 124.123 121.223 -0.284 0.000 2.343 280 L HA 0.542 4.883 4.340 0.000 0.000 0.275 280 L C -2.058 174.775 176.870 -0.062 0.000 1.056 280 L CA -1.442 53.320 54.840 -0.131 0.000 0.804 280 L CB 0.867 42.782 42.059 -0.240 0.000 1.203 280 L HN 0.573 nan 8.230 nan 0.000 0.440 281 P HA 0.047 nan 4.420 nan 0.000 0.266 281 P C -1.171 176.129 177.300 0.001 0.000 1.193 281 P CA -0.040 63.082 63.100 0.036 0.000 0.770 281 P CB 0.278 32.037 31.700 0.098 0.000 0.836 282 E N 1.582 121.781 120.200 -0.002 0.000 2.376 282 E HA 0.176 4.526 4.350 0.000 0.000 0.236 282 E C -0.559 176.046 176.600 0.008 0.000 0.962 282 E CA -0.813 55.579 56.400 -0.013 0.000 0.768 282 E CB 0.301 29.984 29.700 -0.029 0.000 1.236 282 E HN 0.313 nan 8.360 nan 0.000 0.431 283 S N 3.053 118.763 115.700 0.017 0.000 3.315 283 S HA -0.185 4.285 4.470 0.000 0.000 0.294 283 S C -0.438 174.181 174.600 0.031 0.000 0.856 283 S CA 0.677 58.891 58.200 0.023 0.000 1.370 283 S CB -0.799 62.407 63.200 0.010 0.000 1.080 283 S HN 0.470 nan 8.310 nan 0.000 0.483 284 E N 2.792 123.025 120.200 0.054 0.000 2.113 284 E HA 0.255 4.605 4.350 0.000 0.000 0.273 284 E C 0.263 176.898 176.600 0.057 0.000 0.924 284 E CA -0.507 55.932 56.400 0.066 0.000 0.764 284 E CB 1.173 30.938 29.700 0.108 0.000 1.104 284 E HN 0.570 nan 8.360 nan 0.000 0.406 285 D N 1.644 122.064 120.400 0.032 0.000 2.701 285 D HA -0.223 4.417 4.640 0.000 0.000 0.235 285 D C 0.158 176.454 176.300 -0.006 0.000 1.155 285 D CA 1.623 55.628 54.000 0.008 0.000 0.649 285 D CB -2.111 38.688 40.800 -0.001 0.000 1.050 285 D HN 0.850 nan 8.370 nan 0.000 0.425 286 E N -3.163 117.038 120.200 0.003 0.000 2.369 286 E HA 0.127 4.477 4.350 0.000 0.000 0.165 286 E C 0.881 177.476 176.600 -0.008 0.000 1.622 286 E CA 2.546 58.946 56.400 -0.002 0.000 0.660 286 E CB -2.314 27.380 29.700 -0.009 0.000 1.085 286 E HN 1.687 nan 8.360 nan 0.000 0.346 287 E N -1.847 118.359 120.200 0.010 0.000 2.054 287 E HA 0.776 5.126 4.350 0.000 0.000 0.275 287 E C 1.279 177.917 176.600 0.063 0.000 1.062 287 E CA 1.448 57.856 56.400 0.012 0.000 2.018 287 E CB -1.500 28.174 29.700 -0.042 0.000 3.073 287 E HN 2.468 nan 8.360 nan 0.000 1.082 288 S N 0.058 115.823 115.700 0.108 0.000 3.823 288 S HA 0.344 4.814 4.470 0.000 0.000 0.560 288 S C 0.120 174.872 174.600 0.254 0.000 0.724 288 S CA 0.854 59.164 58.200 0.183 0.000 1.394 288 S CB -2.684 60.581 63.200 0.110 0.000 0.856 288 S HN 2.090 nan 8.310 nan 0.000 0.768 289 Y N -1.449 118.851 120.300 0.000 0.000 2.354 289 Y HA 0.794 5.344 4.550 0.000 0.000 0.322 289 Y C 0.855 176.733 175.900 -0.037 0.000 1.253 289 Y CA -1.095 56.991 58.100 -0.023 0.000 1.272 289 Y CB -0.067 38.375 38.460 -0.030 0.000 1.255 289 Y HN 0.509 nan 8.280 nan 0.000 0.500 290 D N -0.000 120.291 120.400 -0.181 0.000 2.183 290 D HA 0.321 4.961 4.640 0.000 0.000 0.205 290 D C 1.023 177.078 176.300 -0.408 0.000 0.962 290 D CA 1.810 55.639 54.000 -0.286 0.000 0.849 290 D CB -1.033 39.547 40.800 -0.367 0.000 0.978 290 D HN 1.607 nan 8.370 nan 0.000 0.488 291 T N -2.450 111.856 114.554 -0.413 0.000 0.822 291 T HA 0.564 4.914 4.350 0.000 0.000 0.747 291 T C 0.090 174.699 174.700 -0.151 0.000 0.986 291 T CA 1.525 63.413 62.100 -0.352 0.000 3.943 291 T CB -2.087 66.459 68.868 -0.537 0.000 2.233 291 T HN 1.824 nan 8.240 nan 0.000 0.397 292 E N -0.600 119.564 120.200 -0.061 0.000 2.094 292 E HA 1.214 5.564 4.350 0.000 0.000 0.237 292 E C 0.089 176.689 176.600 0.001 0.000 1.460 292 E CA 0.864 57.247 56.400 -0.028 0.000 0.965 292 E CB -0.399 29.284 29.700 -0.028 0.000 1.641 292 E HN 2.958 nan 8.360 nan 0.000 0.532 293 S N 0.000 115.705 115.700 0.008 0.000 2.498 293 S HA 0.000 4.470 4.470 0.000 0.000 0.327 293 S CA 0.000 nan 58.200 nan 0.000 1.107 293 S CB 0.000 nan 63.200 nan 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517