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 1z6b_1_C DATA FIRST_RESID 86 DATA SEQUENCE SIDIEDIKKI LPHRYPFLLV DKVIYMQPNK TIIGLKQVST NEPFFNGHFP DATA SEQUENCE QKQIMPGVLQ IEALAQLAGI LCLKSDXXXX XNLFLFAGVD GVRWKKPVLP DATA SEQUENCE GDTLTMQANL ISFKSSLGIA KLSGVGYVNG KVVINISEMT FAL 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.601 174.600 0.001 0.000 1.055 86 S CA 0.000 58.210 58.200 0.017 0.000 1.107 86 S CB 0.000 63.215 63.200 0.026 0.000 0.593 87 I N 4.322 124.893 120.570 0.001 0.000 2.533 87 I HA 0.411 4.581 4.170 0.000 0.000 0.290 87 I C -0.517 175.603 176.117 0.004 0.000 1.056 87 I CA -0.783 60.514 61.300 -0.004 0.000 1.057 87 I CB 2.094 40.085 38.000 -0.016 0.000 1.240 87 I HN 0.725 nan 8.210 nan 0.000 0.423 88 D N 4.860 125.263 120.400 0.005 0.000 2.466 88 D HA 0.170 4.810 4.640 0.000 0.000 0.262 88 D C 0.836 177.142 176.300 0.011 0.000 1.177 88 D CA -0.520 53.485 54.000 0.010 0.000 1.035 88 D CB 1.136 41.941 40.800 0.009 0.000 1.105 88 D HN 0.409 nan 8.370 nan 0.000 0.551 89 I N -0.003 120.577 120.570 0.016 0.000 2.315 89 I HA -0.196 3.974 4.170 0.000 0.000 0.248 89 I C 1.818 177.949 176.117 0.022 0.000 1.117 89 I CA 1.473 62.786 61.300 0.021 0.000 1.404 89 I CB -0.455 37.560 38.000 0.026 0.000 1.071 89 I HN 0.316 nan 8.210 nan 0.000 0.419 90 E N 0.385 120.595 120.200 0.018 0.000 2.106 90 E HA -0.191 4.159 4.350 0.000 0.000 0.192 90 E C 1.814 178.424 176.600 0.016 0.000 0.984 90 E CA 1.277 57.687 56.400 0.018 0.000 0.806 90 E CB -0.521 29.186 29.700 0.012 0.000 0.750 90 E HN 0.555 nan 8.360 nan 0.000 0.458 91 D N 0.733 121.139 120.400 0.010 0.000 2.123 91 D HA -0.022 4.618 4.640 0.000 0.000 0.200 91 D C 2.208 178.511 176.300 0.005 0.000 0.976 91 D CA 0.387 54.389 54.000 0.004 0.000 0.831 91 D CB -0.174 40.624 40.800 -0.002 0.000 0.974 91 D HN 0.161 nan 8.370 nan 0.000 0.469 92 I N 1.000 121.574 120.570 0.007 0.000 2.194 92 I HA -0.285 3.885 4.170 0.000 0.000 0.246 92 I C 2.161 178.295 176.117 0.027 0.000 1.093 92 I CA 1.264 62.569 61.300 0.008 0.000 1.355 92 I CB -0.096 37.910 38.000 0.010 0.000 1.046 92 I HN -0.058 nan 8.210 nan 0.000 0.413 93 K N 0.609 121.031 120.400 0.037 0.000 2.283 93 K HA -0.133 4.187 4.320 0.000 0.000 0.202 93 K C 1.969 178.597 176.600 0.047 0.000 1.048 93 K CA 0.939 57.259 56.287 0.055 0.000 0.948 93 K CB 0.009 32.541 32.500 0.053 0.000 0.742 93 K HN 0.288 nan 8.250 nan 0.000 0.458 94 K N 0.343 120.761 120.400 0.029 0.000 2.217 94 K HA -0.026 4.294 4.320 0.000 0.000 0.202 94 K C 1.819 178.431 176.600 0.020 0.000 1.051 94 K CA 0.907 57.207 56.287 0.022 0.000 0.952 94 K CB 0.091 32.597 32.500 0.010 0.000 0.736 94 K HN 0.109 nan 8.250 nan 0.000 0.453 95 I N 0.589 121.168 120.570 0.015 0.000 2.429 95 I HA -0.082 4.088 4.170 0.000 0.000 0.247 95 I C 0.817 176.957 176.117 0.038 0.000 1.099 95 I CA 0.445 61.746 61.300 0.002 0.000 1.422 95 I CB 0.151 38.132 38.000 -0.032 0.000 1.112 95 I HN -0.043 nan 8.210 nan 0.000 0.430 96 L N 2.117 123.390 121.223 0.083 0.000 2.325 96 L HA 0.255 4.595 4.340 0.000 0.000 0.279 96 L C -1.499 175.502 176.870 0.219 0.000 1.054 96 L CA -1.480 53.487 54.840 0.212 0.000 0.804 96 L CB 1.004 43.211 42.059 0.246 0.000 1.200 96 L HN -0.104 nan 8.230 nan 0.000 0.436 97 P HA -0.033 nan 4.420 nan 0.000 0.240 97 P C 0.016 177.363 177.300 0.077 0.000 1.190 97 P CA 0.415 63.576 63.100 0.101 0.000 0.781 97 P CB 0.095 31.805 31.700 0.017 0.000 0.931 98 H N 0.773 119.901 119.070 0.098 0.000 2.928 98 H HA 0.238 4.794 4.556 0.000 0.000 0.338 98 H C 1.081 176.475 175.328 0.110 0.000 1.047 98 H CA 0.735 56.847 56.048 0.108 0.000 1.435 98 H CB 0.295 30.135 29.762 0.130 0.000 1.428 98 H HN -0.070 nan 8.280 nan 0.000 0.590 99 R N 1.281 121.914 120.500 0.222 0.000 2.922 99 R HA 0.192 4.532 4.340 0.000 0.000 0.256 99 R C -0.838 175.606 176.300 0.240 0.000 1.138 99 R CA -1.334 54.886 56.100 0.200 0.000 0.995 99 R CB 0.765 31.152 30.300 0.146 0.000 1.226 99 R HN 0.616 nan 8.270 nan 0.000 0.481 100 Y N 3.774 124.140 120.300 0.110 0.000 2.805 100 Y HA 0.019 4.569 4.550 0.000 0.000 0.331 100 Y C -1.218 174.757 175.900 0.126 0.000 1.241 100 Y CA -0.372 57.793 58.100 0.109 0.000 1.546 100 Y CB 0.485 38.989 38.460 0.074 0.000 1.248 100 Y HN 0.278 nan 8.280 nan 0.000 0.559 101 P HA 0.194 nan 4.420 nan 0.000 0.263 101 P C -0.755 176.535 177.300 -0.016 0.000 1.821 101 P CA 0.209 62.942 63.100 -0.611 0.000 1.186 101 P CB -0.192 31.017 31.700 -0.818 0.000 1.623 102 F N 0.507 120.427 119.950 -0.049 0.000 2.811 102 F HA 0.286 4.813 4.527 0.000 0.000 0.342 102 F C -0.195 175.673 175.800 0.114 0.000 1.203 102 F CA -0.496 57.523 58.000 0.032 0.000 1.173 102 F CB 0.814 39.834 39.000 0.034 0.000 1.094 102 F HN -0.145 nan 8.300 nan 0.000 0.510 103 L N 1.807 123.108 121.223 0.130 0.000 2.262 103 L HA 0.483 4.823 4.340 0.000 0.000 0.288 103 L C -0.558 176.313 176.870 0.002 0.000 1.035 103 L CA 0.220 55.111 54.840 0.086 0.000 0.820 103 L CB 0.800 42.948 42.059 0.149 0.000 1.204 103 L HN 0.200 nan 8.230 nan 0.000 0.424 104 L N 5.923 127.100 121.223 -0.076 0.000 3.202 104 L HA 0.389 4.729 4.340 0.000 0.000 0.278 104 L C -0.771 176.072 176.870 -0.045 0.000 1.268 104 L CA -0.156 54.636 54.840 -0.081 0.000 1.034 104 L CB 0.756 42.706 42.059 -0.182 0.000 1.407 104 L HN 0.323 nan 8.230 nan 0.000 0.581 105 V N -0.692 119.205 119.914 -0.028 0.000 2.483 105 V HA 0.266 4.386 4.120 0.000 0.000 0.297 105 V C -0.005 176.097 176.094 0.013 0.000 1.027 105 V CA -0.476 61.818 62.300 -0.009 0.000 0.855 105 V CB 1.969 33.776 31.823 -0.027 0.000 0.995 105 V HN 0.093 nan 8.190 nan 0.000 0.424 106 D N 2.728 123.143 120.400 0.025 0.000 2.301 106 D HA 0.112 4.753 4.640 0.000 0.000 0.206 106 D C 0.645 176.961 176.300 0.027 0.000 0.979 106 D CA 0.769 54.789 54.000 0.032 0.000 0.874 106 D CB 0.827 41.652 40.800 0.041 0.000 0.968 106 D HN 0.566 nan 8.370 nan 0.000 0.510 107 K N 0.259 120.674 120.400 0.024 0.000 2.569 107 K HA 0.280 4.600 4.320 0.000 0.000 0.259 107 K C -1.935 174.678 176.600 0.023 0.000 0.932 107 K CA -0.463 55.837 56.287 0.023 0.000 0.833 107 K CB 2.037 34.553 32.500 0.027 0.000 1.340 107 K HN -0.315 nan 8.250 nan 0.000 0.429 108 V N 6.422 126.346 119.914 0.017 0.000 2.394 108 V HA 0.263 4.383 4.120 0.000 0.000 0.282 108 V C 1.233 177.348 176.094 0.035 0.000 1.031 108 V CA -0.529 61.783 62.300 0.020 0.000 0.881 108 V CB 1.163 32.984 31.823 -0.003 0.000 0.982 108 V HN 0.819 nan 8.190 nan 0.000 0.451 109 I N 2.265 122.873 120.570 0.063 0.000 3.708 109 I HA 0.366 4.537 4.170 0.000 0.000 0.302 109 I C 0.149 176.357 176.117 0.152 0.000 1.255 109 I CA 0.592 61.942 61.300 0.083 0.000 1.362 109 I CB 0.455 38.496 38.000 0.070 0.000 1.100 109 I HN 0.559 nan 8.210 nan 0.000 0.434 110 Y N 1.676 121.974 120.300 -0.003 0.000 2.558 110 Y HA 0.667 5.217 4.550 0.000 0.000 0.333 110 Y C -1.623 174.274 175.900 -0.004 0.000 1.125 110 Y CA -1.259 56.838 58.100 -0.005 0.000 1.039 110 Y CB 1.786 40.243 38.460 -0.005 0.000 1.331 110 Y HN 0.074 nan 8.280 nan 0.000 0.456 111 M N 6.097 125.257 119.600 -0.734 0.000 2.274 111 M HA 0.274 4.754 4.480 0.000 0.000 0.272 111 M C -2.198 173.681 176.300 -0.703 0.000 1.053 111 M CA -0.368 54.592 55.300 -0.568 0.000 0.978 111 M CB 1.907 34.355 32.600 -0.253 0.000 1.836 111 M HN 0.884 nan 8.290 nan 0.000 0.484 112 Q N 6.294 125.751 119.800 -0.572 0.000 2.368 112 Q HA 0.518 4.859 4.340 0.000 0.000 0.256 112 Q C -2.437 173.476 176.000 -0.146 0.000 0.980 112 Q CA -1.677 53.950 55.803 -0.293 0.000 0.887 112 Q CB 1.526 30.183 28.738 -0.135 0.000 1.221 112 Q HN 0.311 nan 8.270 nan 0.000 0.458 113 P HA -0.047 nan 4.420 nan 0.000 0.266 113 P C -0.829 176.443 177.300 -0.045 0.000 1.193 113 P CA 0.609 63.661 63.100 -0.080 0.000 0.770 113 P CB 0.372 32.024 31.700 -0.080 0.000 0.836 114 N N -1.151 117.534 118.700 -0.026 0.000 2.732 114 N HA -0.284 4.457 4.740 0.000 0.000 0.250 114 N C 0.670 176.195 175.510 0.026 0.000 1.097 114 N CA 1.676 54.730 53.050 0.008 0.000 0.812 114 N CB -0.893 37.590 38.487 -0.007 0.000 1.148 114 N HN 0.505 nan 8.380 nan 0.000 0.572 115 K N -1.709 118.702 120.400 0.018 0.000 2.644 115 K HA 0.321 4.642 4.320 0.000 0.000 0.231 115 K C -0.124 176.504 176.600 0.047 0.000 1.493 115 K CA 0.799 57.108 56.287 0.036 0.000 0.836 115 K CB 1.087 33.610 32.500 0.037 0.000 1.853 115 K HN 0.030 nan 8.250 nan 0.000 0.390 116 T N -0.066 114.512 114.554 0.040 0.000 2.853 116 T HA 0.546 4.896 4.350 0.000 0.000 0.311 116 T C -1.962 172.762 174.700 0.039 0.000 1.307 116 T CA -0.679 61.463 62.100 0.070 0.000 1.019 116 T CB 1.090 70.038 68.868 0.133 0.000 1.264 116 T HN 0.285 nan 8.240 nan 0.000 0.497 117 I N 3.080 123.692 120.570 0.070 0.000 2.722 117 I HA 0.668 4.838 4.170 0.000 0.000 0.295 117 I C -1.725 174.465 176.117 0.123 0.000 1.161 117 I CA -1.221 60.111 61.300 0.053 0.000 1.032 117 I CB 1.574 39.571 38.000 -0.004 0.000 1.244 117 I HN 0.641 nan 8.210 nan 0.000 0.421 118 I N 6.388 127.053 120.570 0.159 0.000 2.498 118 I HA 0.734 4.904 4.170 0.000 0.000 0.290 118 I C 0.092 176.269 176.117 0.100 0.000 1.032 118 I CA -0.434 60.953 61.300 0.145 0.000 1.073 118 I CB 1.774 39.877 38.000 0.172 0.000 1.251 118 I HN 0.699 nan 8.210 nan 0.000 0.426 119 G N 5.270 114.118 108.800 0.080 0.000 2.788 119 G HA2 0.821 4.781 3.960 0.000 0.000 0.293 119 G HA3 0.821 4.781 3.960 0.000 0.000 0.293 119 G C -1.636 173.301 174.900 0.062 0.000 1.392 119 G CA -0.594 44.541 45.100 0.058 0.000 0.810 119 G HN 0.536 nan 8.290 nan 0.000 0.508 120 L N -2.797 118.456 121.223 0.050 0.000 2.469 120 L HA 0.920 5.260 4.340 0.000 0.000 0.256 120 L C -0.941 175.958 176.870 0.048 0.000 1.006 120 L CA -1.165 53.708 54.840 0.056 0.000 0.832 120 L CB 2.408 44.501 42.059 0.055 0.000 1.421 120 L HN 0.504 nan 8.230 nan 0.000 0.410 121 K N 1.876 122.310 120.400 0.057 0.000 2.507 121 K HA 0.411 4.731 4.320 0.000 0.000 0.252 121 K C -1.403 175.242 176.600 0.076 0.000 0.943 121 K CA -0.387 55.935 56.287 0.058 0.000 0.808 121 K CB 1.832 34.361 32.500 0.049 0.000 1.142 121 K HN 0.805 nan 8.250 nan 0.000 0.426 122 Q N 2.466 122.312 119.800 0.076 0.000 2.288 122 Q HA 0.237 4.577 4.340 0.000 0.000 0.258 122 Q C -0.274 175.797 176.000 0.118 0.000 0.957 122 Q CA -0.414 55.440 55.803 0.084 0.000 0.919 122 Q CB 1.497 30.275 28.738 0.066 0.000 1.185 122 Q HN 0.316 nan 8.270 nan 0.000 0.408 123 V N 1.964 121.963 119.914 0.141 0.000 2.318 123 V HA 0.336 4.456 4.120 0.000 0.000 0.271 123 V C 0.293 176.494 176.094 0.179 0.000 1.030 123 V CA -0.444 61.990 62.300 0.224 0.000 0.844 123 V CB 1.168 33.150 31.823 0.265 0.000 1.015 123 V HN 0.651 nan 8.190 nan 0.000 0.460 124 S N 2.764 118.579 115.700 0.192 0.000 2.532 124 S HA 0.350 4.820 4.470 0.000 0.000 0.301 124 S C 1.210 175.843 174.600 0.054 0.000 1.083 124 S CA 0.089 58.339 58.200 0.083 0.000 1.025 124 S CB 2.035 65.269 63.200 0.058 0.000 1.056 124 S HN 0.845 nan 8.310 nan 0.000 0.494 125 T N 2.490 116.974 114.554 -0.118 0.000 2.881 125 T HA -0.094 4.256 4.350 0.000 0.000 0.270 125 T C 1.101 175.775 174.700 -0.043 0.000 1.068 125 T CA 1.545 63.510 62.100 -0.224 0.000 1.131 125 T CB -0.581 68.158 68.868 -0.215 0.000 0.871 125 T HN 0.553 nan 8.240 nan 0.000 0.479 126 N N 1.892 120.585 118.700 -0.011 0.000 2.509 126 N HA 0.079 4.819 4.740 0.000 0.000 0.239 126 N C -0.685 174.828 175.510 0.006 0.000 1.215 126 N CA 0.078 53.129 53.050 0.002 0.000 0.882 126 N CB -0.028 38.459 38.487 0.000 0.000 1.189 126 N HN 0.570 nan 8.380 nan 0.000 0.490 127 E N -0.360 119.820 120.200 -0.034 0.000 2.212 127 E HA 0.213 4.563 4.350 0.000 0.000 0.268 127 E C -1.669 174.748 176.600 -0.305 0.000 0.902 127 E CA -2.006 54.274 56.400 -0.200 0.000 0.779 127 E CB 1.721 31.111 29.700 -0.516 0.000 1.172 127 E HN 0.161 nan 8.360 nan 0.000 0.409 128 P HA -0.152 nan 4.420 nan 0.000 0.220 128 P C 1.052 178.295 177.300 -0.095 0.000 1.148 128 P CA 1.152 64.211 63.100 -0.069 0.000 0.803 128 P CB -0.019 31.691 31.700 0.016 0.000 0.782 129 F N -3.094 116.806 119.950 -0.083 0.000 2.456 129 F HA 0.135 4.662 4.527 0.000 0.000 0.298 129 F C 1.862 177.597 175.800 -0.108 0.000 1.104 129 F CA 0.056 57.964 58.000 -0.154 0.000 1.435 129 F CB -1.853 36.968 39.000 -0.299 0.000 1.078 129 F HN -0.311 nan 8.300 nan 0.000 0.546 130 F N 1.675 121.491 119.950 -0.223 0.000 2.234 130 F HA -0.101 4.426 4.527 0.000 0.000 0.299 130 F C 2.065 177.867 175.800 0.003 0.000 1.087 130 F CA 1.061 59.025 58.000 -0.059 0.000 1.340 130 F CB -1.099 37.787 39.000 -0.191 0.000 1.031 130 F HN 0.004 nan 8.300 nan 0.000 0.500 131 N N -0.105 118.693 118.700 0.163 0.000 2.272 131 N HA -0.123 4.617 4.740 0.000 0.000 0.185 131 N C 2.041 177.622 175.510 0.119 0.000 1.014 131 N CA 1.307 54.427 53.050 0.116 0.000 0.870 131 N CB -0.671 37.862 38.487 0.077 0.000 0.975 131 N HN 0.334 nan 8.380 nan 0.000 0.433 132 G N -2.640 106.232 108.800 0.120 0.000 3.020 132 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 132 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 132 G C 0.140 175.063 174.900 0.040 0.000 1.144 132 G CA 0.007 45.165 45.100 0.097 0.000 0.760 132 G HN 0.341 nan 8.290 nan 0.000 0.548 133 H N -0.628 118.356 119.070 -0.145 0.000 2.643 133 H HA 0.394 4.951 4.556 0.000 0.000 0.229 133 H C -1.601 173.488 175.328 -0.398 0.000 1.410 133 H CA -0.505 55.138 56.048 -0.676 0.000 1.458 133 H CB -0.189 29.233 29.762 -0.567 0.000 1.792 133 H HN 0.021 nan 8.280 nan 0.000 0.563 134 F N 1.234 121.252 119.950 0.114 0.000 2.593 134 F HA 0.345 4.872 4.527 0.000 0.000 0.320 134 F C -1.407 174.426 175.800 0.055 0.000 1.060 134 F CA -2.302 55.705 58.000 0.012 0.000 0.940 134 F CB 1.208 40.148 39.000 -0.098 0.000 1.268 134 F HN 0.127 nan 8.300 nan 0.000 0.475 135 P HA -0.212 nan 4.420 nan 0.000 0.217 135 P C 0.951 178.317 177.300 0.109 0.000 1.162 135 P CA 1.814 64.997 63.100 0.138 0.000 0.901 135 P CB 0.226 31.991 31.700 0.108 0.000 0.793 136 Q N -1.636 118.228 119.800 0.107 0.000 2.319 136 Q HA 0.142 4.482 4.340 0.000 0.000 0.202 136 Q C 0.480 176.521 176.000 0.068 0.000 0.896 136 Q CA 0.451 56.289 55.803 0.059 0.000 0.942 136 Q CB 0.545 29.296 28.738 0.021 0.000 1.083 136 Q HN 0.293 nan 8.270 nan 0.000 0.510 137 K N 0.916 121.399 120.400 0.138 0.000 2.651 137 K HA 0.169 4.489 4.320 0.000 0.000 0.259 137 K C -1.116 175.618 176.600 0.222 0.000 1.017 137 K CA -0.065 56.306 56.287 0.141 0.000 0.897 137 K CB 1.078 33.648 32.500 0.118 0.000 1.262 137 K HN -0.089 nan 8.250 nan 0.000 0.460 138 Q N 5.016 124.892 119.800 0.126 0.000 2.307 138 Q HA 0.293 4.633 4.340 0.000 0.000 0.261 138 Q C -0.271 175.887 176.000 0.264 0.000 1.051 138 Q CA 0.191 56.083 55.803 0.147 0.000 0.911 138 Q CB 0.778 29.364 28.738 -0.253 0.000 1.227 138 Q HN 0.447 nan 8.270 nan 0.000 0.418 139 I N 2.945 123.825 120.570 0.517 0.000 2.512 139 I HA 0.243 4.414 4.170 0.000 0.000 0.287 139 I C -0.183 176.238 176.117 0.508 0.000 1.069 139 I CA -0.819 60.766 61.300 0.476 0.000 1.056 139 I CB 1.867 40.084 38.000 0.360 0.000 1.229 139 I HN 0.567 nan 8.210 nan 0.000 0.429 140 M N 8.120 127.949 119.600 0.382 0.000 2.269 140 M HA 0.197 4.677 4.480 0.000 0.000 0.350 140 M C -2.221 173.847 176.300 -0.386 0.000 1.429 140 M CA -0.735 54.525 55.300 -0.067 0.000 1.063 140 M CB 0.447 33.053 32.600 0.009 0.000 1.841 140 M HN 0.173 nan 8.290 nan 0.000 0.455 141 P HA -0.011 nan 4.420 nan 0.000 0.262 141 P C 0.466 177.417 177.300 -0.582 0.000 1.182 141 P CA 0.348 62.857 63.100 -0.986 0.000 0.761 141 P CB 0.474 31.527 31.700 -1.077 0.000 0.795 142 G N 2.960 111.387 108.800 -0.622 0.000 2.469 142 G HA2 -0.267 3.694 3.960 0.000 0.000 0.220 142 G HA3 -0.267 3.694 3.960 0.000 0.000 0.220 142 G C 1.318 176.166 174.900 -0.088 0.000 1.136 142 G CA 1.112 45.755 45.100 -0.763 0.000 0.759 142 G HN 0.504 nan 8.290 nan 0.000 0.562 143 V N -1.067 118.747 119.914 -0.165 0.000 2.626 143 V HA 0.072 4.193 4.120 0.000 0.000 0.252 143 V C 2.562 178.640 176.094 -0.028 0.000 1.067 143 V CA 1.247 63.571 62.300 0.040 0.000 1.081 143 V CB -0.435 31.372 31.823 -0.027 0.000 0.686 143 V HN 0.333 nan 8.190 nan 0.000 0.468 144 L N -0.370 120.716 121.223 -0.228 0.000 2.313 144 L HA -0.050 4.290 4.340 0.000 0.000 0.214 144 L C 2.837 179.603 176.870 -0.174 0.000 1.119 144 L CA 1.241 55.889 54.840 -0.321 0.000 0.809 144 L CB -0.529 41.132 42.059 -0.665 0.000 0.933 144 L HN 0.378 nan 8.230 nan 0.000 0.449 145 Q N 0.145 119.920 119.800 -0.043 0.000 2.123 145 Q HA -0.122 4.219 4.340 0.000 0.000 0.199 145 Q C 2.320 178.392 176.000 0.121 0.000 0.966 145 Q CA 1.172 57.018 55.803 0.071 0.000 0.845 145 Q CB 0.014 28.868 28.738 0.194 0.000 0.907 145 Q HN 0.493 nan 8.270 nan 0.000 0.439 146 I N 0.818 121.504 120.570 0.193 0.000 2.163 146 I HA -0.305 3.866 4.170 0.000 0.000 0.243 146 I C 2.412 178.682 176.117 0.256 0.000 1.085 146 I CA 1.343 62.766 61.300 0.206 0.000 1.347 146 I CB -0.175 37.948 38.000 0.206 0.000 1.044 146 I HN 0.225 nan 8.210 nan 0.000 0.408 147 E N 1.276 121.589 120.200 0.188 0.000 2.106 147 E HA -0.178 4.172 4.350 0.000 0.000 0.192 147 E C 2.086 178.710 176.600 0.041 0.000 0.984 147 E CA 1.556 58.057 56.400 0.168 0.000 0.806 147 E CB -0.147 29.576 29.700 0.039 0.000 0.750 147 E HN 0.417 nan 8.360 nan 0.000 0.458 148 A N 0.457 123.267 122.820 -0.016 0.000 1.902 148 A HA -0.120 4.200 4.320 0.000 0.000 0.217 148 A C 2.314 179.905 177.584 0.011 0.000 1.181 148 A CA 1.327 53.344 52.037 -0.034 0.000 0.623 148 A CB -0.715 18.266 19.000 -0.031 0.000 0.818 148 A HN 0.361 nan 8.150 nan 0.000 0.443 149 L N -0.956 120.304 121.223 0.061 0.000 2.093 149 L HA -0.162 4.178 4.340 0.000 0.000 0.208 149 L C 3.068 180.002 176.870 0.106 0.000 1.085 149 L CA 0.936 55.825 54.840 0.082 0.000 0.755 149 L CB -0.404 41.714 42.059 0.097 0.000 0.904 149 L HN 0.457 nan 8.230 nan 0.000 0.435 150 A N -0.650 122.261 122.820 0.153 0.000 1.933 150 A HA -0.242 4.078 4.320 0.000 0.000 0.218 150 A C 2.160 179.716 177.584 -0.046 0.000 1.175 150 A CA 1.422 53.526 52.037 0.111 0.000 0.628 150 A CB -0.358 18.645 19.000 0.006 0.000 0.814 150 A HN 0.471 nan 8.150 nan 0.000 0.444 151 Q N -1.136 118.637 119.800 -0.044 0.000 2.079 151 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 151 Q C 2.091 178.024 176.000 -0.113 0.000 0.974 151 Q CA 1.346 57.096 55.803 -0.087 0.000 0.840 151 Q CB -0.310 28.289 28.738 -0.230 0.000 0.898 151 Q HN 0.573 nan 8.270 nan 0.000 0.430 152 L N 0.769 121.948 121.223 -0.073 0.000 2.042 152 L HA -0.203 4.137 4.340 0.000 0.000 0.210 152 L C 2.205 179.021 176.870 -0.090 0.000 1.076 152 L CA 2.014 56.817 54.840 -0.061 0.000 0.749 152 L CB -0.666 41.388 42.059 -0.008 0.000 0.893 152 L HN 0.163 nan 8.230 nan 0.000 0.432 153 A N -0.611 122.164 122.820 -0.075 0.000 1.883 153 A HA -0.136 4.185 4.320 0.000 0.000 0.217 153 A C 2.377 179.782 177.584 -0.298 0.000 1.186 153 A CA 1.702 53.687 52.037 -0.087 0.000 0.624 153 A CB -1.683 17.362 19.000 0.076 0.000 0.822 153 A HN 0.531 nan 8.150 nan 0.000 0.444 154 G N 0.072 108.539 108.800 -0.555 0.000 2.469 154 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 154 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 154 G C 1.525 175.998 174.900 -0.712 0.000 1.150 154 G CA 1.237 45.643 45.100 -1.157 0.000 0.763 154 G HN 0.501 nan 8.290 nan 0.000 0.561 155 I N -0.084 120.247 120.570 -0.398 0.000 2.208 155 I HA -0.148 4.022 4.170 0.000 0.000 0.245 155 I C 2.582 178.588 176.117 -0.186 0.000 1.097 155 I CA 0.653 61.809 61.300 -0.240 0.000 1.363 155 I CB -0.177 37.737 38.000 -0.143 0.000 1.051 155 I HN 0.197 nan 8.210 nan 0.000 0.413 156 L N 0.402 121.530 121.223 -0.158 0.000 2.027 156 L HA -0.189 4.151 4.340 0.000 0.000 0.206 156 L C 2.589 179.419 176.870 -0.067 0.000 1.074 156 L CA 1.835 56.618 54.840 -0.095 0.000 0.745 156 L CB -0.712 41.315 42.059 -0.054 0.000 0.898 156 L HN 0.270 nan 8.230 nan 0.000 0.433 157 C N -0.395 118.867 119.300 -0.064 0.000 2.398 157 C HA -0.196 4.264 4.460 0.000 0.000 0.276 157 C C 2.752 177.748 174.990 0.010 0.000 1.222 157 C CA 1.185 60.257 59.018 0.089 0.000 1.746 157 C CB -1.240 26.525 27.740 0.042 0.000 2.039 157 C HN 0.587 nan 8.230 nan 0.000 0.470 158 L N 0.165 121.307 121.223 -0.135 0.000 2.141 158 L HA -0.111 4.229 4.340 0.000 0.000 0.209 158 L C 2.378 179.186 176.870 -0.103 0.000 1.094 158 L CA 1.441 56.206 54.840 -0.125 0.000 0.763 158 L CB -0.511 41.439 42.059 -0.180 0.000 0.908 158 L HN 0.381 nan 8.230 nan 0.000 0.437 159 K N -0.811 119.526 120.400 -0.105 0.000 2.444 159 K HA 0.086 4.407 4.320 0.000 0.000 0.193 159 K C 1.720 178.262 176.600 -0.096 0.000 1.024 159 K CA 0.156 56.387 56.287 -0.093 0.000 1.077 159 K CB 0.282 32.728 32.500 -0.090 0.000 0.833 159 K HN 0.086 nan 8.250 nan 0.000 0.517 160 S N 0.975 116.614 115.700 -0.100 0.000 2.593 160 S HA -0.001 4.469 4.470 0.000 0.000 0.217 160 S C -0.508 173.965 174.600 -0.213 0.000 0.966 160 S CA 0.041 58.164 58.200 -0.128 0.000 0.914 160 S CB -0.133 63.015 63.200 -0.086 0.000 0.776 160 S HN 0.350 nan 8.310 nan 0.000 0.523 168 L N 2.356 123.692 121.223 0.189 0.000 2.278 168 L HA 0.468 4.808 4.340 0.000 0.000 0.287 168 L C -0.738 176.248 176.870 0.193 0.000 1.072 168 L CA -0.360 54.560 54.840 0.134 0.000 0.819 168 L CB 0.080 42.151 42.059 0.021 0.000 1.176 168 L HN 0.260 nan 8.230 nan 0.000 0.435 169 F N 3.671 123.608 119.950 -0.023 0.000 2.622 169 F HA 0.508 5.036 4.527 0.000 0.000 0.338 169 F C -0.682 175.125 175.800 0.011 0.000 1.334 169 F CA -1.221 56.761 58.000 -0.030 0.000 1.179 169 F CB -0.513 38.404 39.000 -0.138 0.000 1.471 169 F HN 0.054 nan 8.300 nan 0.000 0.576 170 L N 1.744 122.939 121.223 -0.047 0.000 2.483 170 L HA 0.101 4.441 4.340 0.000 0.000 0.276 170 L C 0.290 177.288 176.870 0.213 0.000 1.213 170 L CA -0.250 54.577 54.840 -0.021 0.000 0.843 170 L CB 0.315 42.389 42.059 0.024 0.000 1.107 170 L HN 0.353 nan 8.230 nan 0.000 0.487 171 F N 1.323 121.380 119.950 0.177 0.000 2.578 171 F HA 0.018 4.545 4.527 0.000 0.000 0.381 171 F C 0.917 176.745 175.800 0.046 0.000 1.069 171 F CA 0.398 58.512 58.000 0.190 0.000 1.231 171 F CB 0.902 39.972 39.000 0.117 0.000 1.086 171 F HN 0.528 nan 8.300 nan 0.000 0.564 172 A N 3.180 126.148 122.820 0.246 0.000 2.085 172 A HA 0.585 4.906 4.320 0.000 0.000 0.208 172 A C 0.862 178.465 177.584 0.032 0.000 1.191 172 A CA 0.742 52.838 52.037 0.099 0.000 0.799 172 A CB -0.230 18.799 19.000 0.049 0.000 0.877 172 A HN 0.881 nan 8.150 nan 0.000 0.473 173 G N -1.578 107.237 108.800 0.026 0.000 2.655 173 G HA2 0.499 4.459 3.960 0.000 0.000 0.296 173 G HA3 0.499 4.459 3.960 0.000 0.000 0.296 173 G C -1.933 172.897 174.900 -0.117 0.000 1.485 173 G CA 0.160 45.215 45.100 -0.075 0.000 0.869 173 G HN 0.886 nan 8.290 nan 0.000 0.540 174 V N 0.838 120.636 119.914 -0.194 0.000 2.777 174 V HA 0.762 4.882 4.120 0.000 0.000 0.306 174 V C -1.728 174.276 176.094 -0.150 0.000 1.112 174 V CA -0.695 61.498 62.300 -0.179 0.000 0.917 174 V CB 2.359 34.002 31.823 -0.300 0.000 1.018 174 V HN 0.824 nan 8.190 nan 0.000 0.426 175 D N 3.349 123.677 120.400 -0.120 0.000 2.601 175 D HA 0.744 5.384 4.640 0.000 0.000 0.230 175 D C 0.435 176.664 176.300 -0.118 0.000 1.106 175 D CA 0.737 54.672 54.000 -0.108 0.000 0.873 175 D CB 1.882 42.632 40.800 -0.083 0.000 1.515 175 D HN 1.214 nan 8.370 nan 0.000 0.468 176 G N 0.216 108.944 108.800 -0.119 0.000 2.295 176 G HA2 -0.185 3.775 3.960 0.000 0.000 0.287 176 G HA3 -0.185 3.775 3.960 0.000 0.000 0.287 176 G C -0.110 174.673 174.900 -0.194 0.000 1.055 176 G CA -0.006 45.016 45.100 -0.130 0.000 0.922 176 G HN 0.390 nan 8.290 nan 0.000 0.503 177 V N 0.089 119.840 119.914 -0.272 0.000 2.432 177 V HA 0.572 4.693 4.120 0.000 0.000 0.271 177 V C 0.779 176.557 176.094 -0.527 0.000 1.046 177 V CA -0.172 61.839 62.300 -0.482 0.000 0.945 177 V CB 1.131 32.553 31.823 -0.668 0.000 0.992 177 V HN 0.470 nan 8.190 nan 0.000 0.471 178 R N 4.352 124.554 120.500 -0.497 0.000 2.476 178 R HA 0.423 4.763 4.340 0.000 0.000 0.305 178 R C -1.187 174.891 176.300 -0.369 0.000 0.965 178 R CA -0.404 55.496 56.100 -0.334 0.000 0.867 178 R CB 1.712 31.920 30.300 -0.154 0.000 1.176 178 R HN 0.644 nan 8.270 nan 0.000 0.447 179 W N 3.994 125.283 121.300 -0.018 0.000 2.338 179 W HA 0.250 4.911 4.660 0.000 0.000 0.307 179 W C 0.505 177.021 176.519 -0.005 0.000 1.167 179 W CA -0.568 56.769 57.345 -0.013 0.000 1.208 179 W CB 1.118 30.577 29.460 -0.001 0.000 1.228 179 W HN 0.484 nan 8.180 nan 0.000 0.499 180 K N 1.911 122.420 120.400 0.182 0.000 2.350 180 K HA 0.139 4.459 4.320 0.000 0.000 0.196 180 K C 0.221 176.887 176.600 0.109 0.000 1.084 180 K CA 0.629 56.980 56.287 0.107 0.000 0.967 180 K CB 0.849 33.376 32.500 0.046 0.000 0.950 180 K HN 0.362 nan 8.250 nan 0.000 0.512 181 K N 1.129 121.604 120.400 0.124 0.000 2.523 181 K HA 0.379 4.699 4.320 0.000 0.000 0.257 181 K C -2.934 173.735 176.600 0.115 0.000 0.932 181 K CA -1.897 54.451 56.287 0.103 0.000 0.812 181 K CB 1.948 34.499 32.500 0.085 0.000 1.326 181 K HN -0.240 nan 8.250 nan 0.000 0.433 182 P HA 0.086 nan 4.420 nan 0.000 0.271 182 P C -0.790 176.578 177.300 0.113 0.000 1.216 182 P CA -0.492 62.669 63.100 0.103 0.000 0.771 182 P CB 0.594 32.354 31.700 0.101 0.000 0.864 183 V N 4.668 124.658 119.914 0.126 0.000 2.407 183 V HA 0.354 4.474 4.120 0.000 0.000 0.278 183 V C 0.367 176.581 176.094 0.200 0.000 1.037 183 V CA -0.259 62.128 62.300 0.145 0.000 0.900 183 V CB 0.670 32.575 31.823 0.135 0.000 0.983 183 V HN 0.356 nan 8.190 nan 0.000 0.459 184 L N 5.503 126.828 121.223 0.171 0.000 2.309 184 L HA 0.599 4.939 4.340 0.000 0.000 0.261 184 L C -2.613 174.317 176.870 0.100 0.000 1.021 184 L CA -2.408 52.518 54.840 0.144 0.000 0.823 184 L CB 2.189 44.289 42.059 0.068 0.000 1.366 184 L HN 0.347 nan 8.230 nan 0.000 0.423 185 P HA 0.041 nan 4.420 nan 0.000 0.264 185 P C 0.706 177.983 177.300 -0.038 0.000 1.183 185 P CA 1.095 64.114 63.100 -0.135 0.000 0.763 185 P CB 0.552 32.017 31.700 -0.392 0.000 0.807 186 G N 1.792 110.594 108.800 0.004 0.000 2.217 186 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 186 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 186 G C -0.028 174.897 174.900 0.041 0.000 0.990 186 G CA -0.274 44.836 45.100 0.016 0.000 0.627 186 G HN 0.500 nan 8.290 nan 0.000 0.522 187 D N 1.146 121.585 120.400 0.066 0.000 2.341 187 D HA 0.533 5.173 4.640 0.000 0.000 0.245 187 D C 0.355 176.705 176.300 0.085 0.000 1.106 187 D CA 0.569 54.616 54.000 0.079 0.000 0.905 187 D CB 1.074 41.935 40.800 0.101 0.000 1.202 187 D HN 0.059 nan 8.370 nan 0.000 0.426 188 T N 1.844 116.444 114.554 0.077 0.000 2.749 188 T HA 0.297 4.647 4.350 0.000 0.000 0.287 188 T C -0.137 174.618 174.700 0.092 0.000 0.970 188 T CA -0.580 61.567 62.100 0.078 0.000 0.980 188 T CB 0.583 69.488 68.868 0.061 0.000 0.924 188 T HN 0.072 nan 8.240 nan 0.000 0.456 189 L N 4.964 126.246 121.223 0.098 0.000 2.282 189 L HA 0.396 4.737 4.340 0.000 0.000 0.287 189 L C 0.164 177.100 176.870 0.110 0.000 1.075 189 L CA 0.158 55.063 54.840 0.108 0.000 0.839 189 L CB 0.183 42.300 42.059 0.098 0.000 1.219 189 L HN 0.536 nan 8.230 nan 0.000 0.434 190 T N 6.677 121.316 114.554 0.142 0.000 2.845 190 T HA 0.603 4.954 4.350 0.000 0.000 0.288 190 T C -0.069 174.766 174.700 0.225 0.000 0.980 190 T CA -0.164 62.027 62.100 0.151 0.000 1.071 190 T CB 0.717 69.660 68.868 0.125 0.000 0.941 190 T HN 0.542 nan 8.240 nan 0.000 0.487 191 M N 2.658 122.365 119.600 0.179 0.000 2.446 191 M HA 0.417 4.897 4.480 0.000 0.000 0.294 191 M C -0.792 175.611 176.300 0.172 0.000 1.158 191 M CA -0.766 54.638 55.300 0.173 0.000 0.899 191 M CB 2.855 35.515 32.600 0.101 0.000 1.687 191 M HN 0.488 nan 8.290 nan 0.000 0.455 192 Q N 1.743 121.658 119.800 0.191 0.000 2.304 192 Q HA 0.827 5.167 4.340 0.000 0.000 0.270 192 Q C -1.958 174.111 176.000 0.115 0.000 1.035 192 Q CA -0.535 55.365 55.803 0.162 0.000 0.781 192 Q CB 2.420 31.282 28.738 0.207 0.000 1.261 192 Q HN 0.856 nan 8.270 nan 0.000 0.444 193 A N 4.151 127.028 122.820 0.094 0.000 2.355 193 A HA 0.674 4.994 4.320 0.000 0.000 0.317 193 A C -1.240 176.390 177.584 0.077 0.000 1.094 193 A CA -0.800 51.285 52.037 0.079 0.000 0.764 193 A CB 1.087 20.130 19.000 0.070 0.000 1.230 193 A HN 0.853 nan 8.150 nan 0.000 0.448 194 N N 1.861 120.604 118.700 0.073 0.000 2.354 194 N HA 0.347 5.087 4.740 0.000 0.000 0.287 194 N C -1.322 174.226 175.510 0.064 0.000 1.016 194 N CA -0.589 52.501 53.050 0.068 0.000 0.871 194 N CB 2.476 41.000 38.487 0.063 0.000 1.299 194 N HN 0.551 nan 8.380 nan 0.000 0.482 195 L N 2.612 123.874 121.223 0.065 0.000 2.360 195 L HA 0.266 4.606 4.340 0.000 0.000 0.276 195 L C 0.801 177.707 176.870 0.061 0.000 1.121 195 L CA 0.335 55.218 54.840 0.073 0.000 0.845 195 L CB 0.274 42.389 42.059 0.092 0.000 1.143 195 L HN 0.601 nan 8.230 nan 0.000 0.452 196 I N 2.076 122.675 120.570 0.049 0.000 2.512 196 I HA 0.087 4.257 4.170 0.000 0.000 0.247 196 I C 0.372 176.515 176.117 0.043 0.000 1.094 196 I CA 0.717 62.039 61.300 0.036 0.000 1.427 196 I CB 0.064 38.073 38.000 0.016 0.000 1.149 196 I HN 0.765 nan 8.210 nan 0.000 0.438 197 S N -0.415 115.310 115.700 0.041 0.000 2.572 197 S HA 0.471 4.941 4.470 0.000 0.000 0.274 197 S C -1.110 173.529 174.600 0.064 0.000 1.150 197 S CA -0.624 57.609 58.200 0.056 0.000 0.944 197 S CB 1.560 64.774 63.200 0.024 0.000 1.071 197 S HN 0.029 nan 8.310 nan 0.000 0.479 198 F N 2.878 122.842 119.950 0.024 0.000 2.427 198 F HA 0.626 5.153 4.527 0.000 0.000 0.346 198 F C -0.128 175.686 175.800 0.022 0.000 1.120 198 F CA -0.715 57.300 58.000 0.026 0.000 1.033 198 F CB 1.629 40.638 39.000 0.015 0.000 1.126 198 F HN 0.510 nan 8.300 nan 0.000 0.462 199 K N 4.709 125.254 120.400 0.241 0.000 2.419 199 K HA 0.214 4.534 4.320 0.000 0.000 0.244 199 K C 0.858 177.644 176.600 0.310 0.000 1.045 199 K CA -0.073 56.336 56.287 0.204 0.000 1.004 199 K CB 0.939 33.486 32.500 0.079 0.000 1.376 199 K HN 0.711 nan 8.250 nan 0.000 0.460 200 S N 0.434 116.326 115.700 0.320 0.000 2.353 200 S HA -0.188 4.282 4.470 0.000 0.000 0.222 200 S C 1.888 176.580 174.600 0.155 0.000 1.035 200 S CA 1.396 59.736 58.200 0.233 0.000 1.025 200 S CB -0.189 63.047 63.200 0.061 0.000 0.902 200 S HN 0.437 nan 8.310 nan 0.000 0.440 201 S N 2.163 117.925 115.700 0.103 0.000 2.380 201 S HA -0.019 4.451 4.470 0.000 0.000 0.229 201 S C 1.753 176.398 174.600 0.075 0.000 1.043 201 S CA 1.628 59.871 58.200 0.072 0.000 1.038 201 S CB -0.505 62.727 63.200 0.053 0.000 0.872 201 S HN 0.464 nan 8.310 nan 0.000 0.456 202 L N -0.314 120.959 121.223 0.084 0.000 2.463 202 L HA 0.272 4.612 4.340 0.000 0.000 0.219 202 L C 1.462 178.377 176.870 0.075 0.000 1.088 202 L CA 0.366 55.244 54.840 0.065 0.000 0.849 202 L CB -0.438 41.648 42.059 0.045 0.000 1.012 202 L HN 0.467 nan 8.230 nan 0.000 0.468 203 G N 1.827 110.698 108.800 0.119 0.000 2.256 203 G HA2 -0.262 3.698 3.960 0.000 0.000 0.272 203 G HA3 -0.262 3.698 3.960 0.000 0.000 0.272 203 G C -0.260 174.649 174.900 0.015 0.000 1.076 203 G CA -0.098 45.080 45.100 0.130 0.000 0.882 203 G HN 0.272 nan 8.290 nan 0.000 0.497 204 I N 0.419 120.946 120.570 -0.072 0.000 2.447 204 I HA 0.682 4.852 4.170 0.000 0.000 0.287 204 I C 0.354 176.258 176.117 -0.355 0.000 1.023 204 I CA -0.644 60.572 61.300 -0.140 0.000 1.083 204 I CB 2.051 40.016 38.000 -0.059 0.000 1.245 204 I HN 0.369 nan 8.210 nan 0.000 0.434 205 A N 6.324 128.907 122.820 -0.395 0.000 2.350 205 A HA 0.832 5.152 4.320 0.000 0.000 0.324 205 A C -0.738 176.760 177.584 -0.143 0.000 1.118 205 A CA -0.677 51.093 52.037 -0.445 0.000 0.783 205 A CB 1.149 19.807 19.000 -0.570 0.000 1.236 205 A HN 0.678 nan 8.150 nan 0.000 0.457 206 K N 0.941 121.283 120.400 -0.096 0.000 2.324 206 K HA 0.729 5.049 4.320 0.000 0.000 0.253 206 K C -1.710 174.888 176.600 -0.003 0.000 0.932 206 K CA -0.369 55.878 56.287 -0.066 0.000 0.799 206 K CB 2.002 34.465 32.500 -0.062 0.000 1.154 206 K HN 0.537 nan 8.250 nan 0.000 0.425 207 L N 0.723 121.953 121.223 0.012 0.000 2.424 207 L HA 0.433 4.773 4.340 0.000 0.000 0.258 207 L C -0.384 176.508 176.870 0.037 0.000 0.995 207 L CA -0.612 54.263 54.840 0.059 0.000 0.821 207 L CB 2.177 44.320 42.059 0.141 0.000 1.383 207 L HN 0.732 nan 8.230 nan 0.000 0.410 208 S N -0.449 115.274 115.700 0.038 0.000 2.718 208 S HA 0.994 5.464 4.470 0.000 0.000 0.300 208 S C -0.298 174.326 174.600 0.039 0.000 1.117 208 S CA -0.268 57.945 58.200 0.022 0.000 1.002 208 S CB 1.965 65.171 63.200 0.010 0.000 1.092 208 S HN 0.970 nan 8.310 nan 0.000 0.542 209 G N -0.323 108.486 108.800 0.015 0.000 2.746 209 G HA2 0.583 4.543 3.960 0.000 0.000 0.297 209 G HA3 0.583 4.543 3.960 0.000 0.000 0.297 209 G C -1.800 173.079 174.900 -0.035 0.000 1.426 209 G CA -0.657 44.455 45.100 0.019 0.000 0.989 209 G HN 0.965 nan 8.290 nan 0.000 0.520 210 V N 0.300 120.191 119.914 -0.038 0.000 2.638 210 V HA 0.877 4.997 4.120 0.000 0.000 0.306 210 V C 0.497 176.468 176.094 -0.204 0.000 1.052 210 V CA -0.404 61.781 62.300 -0.191 0.000 0.885 210 V CB 1.924 33.594 31.823 -0.255 0.000 0.999 210 V HN 1.161 nan 8.190 nan 0.000 0.424 211 G N 2.506 111.125 108.800 -0.300 0.000 2.452 211 G HA2 0.734 4.694 3.960 0.000 0.000 0.324 211 G HA3 0.734 4.694 3.960 0.000 0.000 0.324 211 G C -1.777 172.938 174.900 -0.309 0.000 1.214 211 G CA -0.372 44.637 45.100 -0.152 0.000 0.947 211 G HN 0.457 nan 8.290 nan 0.000 0.478 212 Y N -0.067 120.259 120.300 0.043 0.000 2.570 212 Y HA 0.671 5.221 4.550 0.000 0.000 0.345 212 Y C -0.102 175.828 175.900 0.049 0.000 1.014 212 Y CA -1.211 56.914 58.100 0.043 0.000 1.063 212 Y CB 2.597 41.075 38.460 0.031 0.000 1.272 212 Y HN 0.379 nan 8.280 nan 0.000 0.477 213 V N 1.797 121.837 119.914 0.209 0.000 2.638 213 V HA 0.306 4.426 4.120 0.000 0.000 0.306 213 V C -0.665 175.501 176.094 0.119 0.000 1.052 213 V CA -1.516 60.870 62.300 0.142 0.000 0.885 213 V CB 1.638 33.529 31.823 0.112 0.000 0.999 213 V HN 0.907 nan 8.190 nan 0.000 0.424 214 N N 3.402 122.154 118.700 0.087 0.000 2.727 214 N HA -0.208 4.532 4.740 0.000 0.000 0.249 214 N C 1.136 176.680 175.510 0.056 0.000 1.048 214 N CA 1.585 54.670 53.050 0.059 0.000 0.714 214 N CB -1.074 37.445 38.487 0.052 0.000 0.959 214 N HN 1.685 nan 8.380 nan 0.000 0.544 215 G N -1.567 107.266 108.800 0.055 0.000 2.155 215 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 215 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 215 G C -0.014 174.960 174.900 0.124 0.000 0.983 215 G CA 0.996 46.106 45.100 0.018 0.000 0.676 215 G HN 0.557 nan 8.290 nan 0.000 0.528 216 K N -0.169 120.355 120.400 0.208 0.000 2.324 216 K HA 0.594 4.914 4.320 0.000 0.000 0.253 216 K C 0.358 177.098 176.600 0.234 0.000 0.932 216 K CA -0.930 55.487 56.287 0.217 0.000 0.799 216 K CB 2.750 35.322 32.500 0.120 0.000 1.154 216 K HN 0.047 nan 8.250 nan 0.000 0.425 217 V N 3.871 123.875 119.914 0.151 0.000 2.493 217 V HA -0.063 4.057 4.120 0.000 0.000 0.292 217 V C 1.179 177.253 176.094 -0.033 0.000 1.016 217 V CA 0.290 62.532 62.300 -0.096 0.000 1.097 217 V CB 0.550 32.290 31.823 -0.138 0.000 0.947 217 V HN 0.770 nan 8.190 nan 0.000 0.479 218 V N 3.364 123.247 119.914 -0.051 0.000 3.635 218 V HA 0.524 4.644 4.120 0.000 0.000 0.266 218 V C 0.446 176.560 176.094 0.034 0.000 1.316 218 V CA 0.490 62.809 62.300 0.032 0.000 1.060 218 V CB 0.315 32.188 31.823 0.083 0.000 0.820 218 V HN 0.644 nan 8.190 nan 0.000 0.447 219 I N 0.948 121.469 120.570 -0.081 0.000 2.680 219 I HA 0.514 4.684 4.170 0.000 0.000 0.291 219 I C -1.708 174.275 176.117 -0.223 0.000 1.244 219 I CA -0.565 60.650 61.300 -0.143 0.000 1.042 219 I CB 2.252 40.196 38.000 -0.094 0.000 1.277 219 I HN 0.231 nan 8.210 nan 0.000 0.423 220 N N 7.263 125.817 118.700 -0.243 0.000 2.361 220 N HA 0.680 5.420 4.740 0.000 0.000 0.302 220 N C -1.423 173.943 175.510 -0.241 0.000 1.074 220 N CA -0.607 52.316 53.050 -0.212 0.000 0.850 220 N CB 2.255 40.645 38.487 -0.162 0.000 1.228 220 N HN 0.374 nan 8.380 nan 0.000 0.491 221 I N 1.318 121.786 120.570 -0.169 0.000 2.468 221 I HA 0.186 4.356 4.170 0.000 0.000 0.285 221 I C 0.494 176.556 176.117 -0.092 0.000 1.039 221 I CA -0.283 60.929 61.300 -0.148 0.000 1.074 221 I CB 1.960 39.902 38.000 -0.098 0.000 1.228 221 I HN 0.562 nan 8.210 nan 0.000 0.436 222 S N 3.309 118.953 115.700 -0.094 0.000 2.371 222 S HA -0.026 4.444 4.470 0.000 0.000 0.224 222 S C 0.579 175.149 174.600 -0.049 0.000 1.029 222 S CA 1.064 59.226 58.200 -0.064 0.000 0.978 222 S CB 0.011 63.171 63.200 -0.066 0.000 0.833 222 S HN 0.684 nan 8.310 nan 0.000 0.466 223 E N 0.238 120.403 120.200 -0.059 0.000 2.367 223 E HA 0.272 4.622 4.350 0.000 0.000 0.292 223 E C -1.583 174.975 176.600 -0.071 0.000 0.900 223 E CA -0.054 56.312 56.400 -0.057 0.000 0.807 223 E CB 0.897 30.561 29.700 -0.061 0.000 1.337 223 E HN 0.199 nan 8.360 nan 0.000 0.394 224 M N 2.286 121.843 119.600 -0.071 0.000 2.188 224 M HA 0.326 4.806 4.480 0.000 0.000 0.357 224 M C -0.340 175.695 176.300 -0.442 0.000 1.204 224 M CA -0.011 55.190 55.300 -0.164 0.000 1.095 224 M CB 1.637 34.173 32.600 -0.106 0.000 1.604 224 M HN 0.242 nan 8.290 nan 0.000 0.464 225 T N 3.660 117.921 114.554 -0.488 0.000 2.807 225 T HA 0.671 5.021 4.350 0.000 0.000 0.279 225 T C -1.019 173.314 174.700 -0.612 0.000 0.993 225 T CA -0.391 61.443 62.100 -0.443 0.000 0.970 225 T CB 0.578 69.337 68.868 -0.182 0.000 0.950 225 T HN 0.263 nan 8.240 nan 0.000 0.441 226 F N 1.435 121.387 119.950 0.003 0.000 2.507 226 F HA 0.639 5.166 4.527 0.000 0.000 0.325 226 F C 0.388 176.180 175.800 -0.014 0.000 1.116 226 F CA -1.411 56.591 58.000 0.004 0.000 0.930 226 F CB 1.318 40.332 39.000 0.024 0.000 1.146 226 F HN 0.611 nan 8.300 nan 0.000 0.447 227 A N 4.979 127.913 122.820 0.190 0.000 2.310 227 A HA 0.679 4.999 4.320 0.000 0.000 0.300 227 A C -0.578 177.097 177.584 0.150 0.000 1.269 227 A CA -0.159 51.949 52.037 0.119 0.000 0.909 227 A CB -0.319 18.733 19.000 0.087 0.000 1.144 227 A HN 0.758 nan 8.150 nan 0.000 0.540 228 L N 0.000 121.301 121.223 0.131 0.000 2.949 228 L HA 0.000 4.340 4.340 0.000 0.000 0.249 228 L CA 0.000 54.939 54.840 0.165 0.000 0.813 228 L CB 0.000 42.167 42.059 0.180 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502