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 2vfl_1_A DATA FIRST_RESID 88 DATA SEQUENCE YQPNYFLSIP ITNKKITAGI KVLQNSILRQ DNRLTKAMVG DGSFHITLLV DATA SEQUENCE MQLLNEDEVN IGTDALLELK PFVEEILEGK HLTLPFHGIG TFQGQVGFVK DATA SEQUENCE LADGDHVSAL LEIAETAKRT FQEKGILAGE SRTFKPHLTF MKLSKAPMLW DATA SEQUENCE KKGVRKIEPG LYEQFIDHRF GEEILYQIDL CSMLKKKQSN GYYHCESSIV DATA SEQUENCE IGEKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 88 Y HA 0.000 nan 4.550 nan 0.000 0.201 88 Y C 0.000 175.891 175.900 -0.015 0.000 1.272 88 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 88 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 89 Q N 5.082 124.936 119.800 0.090 0.000 2.349 89 Q HA 0.546 4.882 4.340 -0.007 0.000 0.254 89 Q C -2.634 173.457 176.000 0.153 0.000 0.980 89 Q CA -2.130 53.680 55.803 0.012 0.000 0.924 89 Q CB 1.321 30.079 28.738 0.033 0.000 1.209 89 Q HN 0.504 nan 8.270 nan 0.000 0.445 90 P HA 0.161 nan 4.420 nan 0.000 0.276 90 P C -0.780 176.593 177.300 0.122 0.000 1.252 90 P CA -0.179 63.044 63.100 0.205 0.000 0.802 90 P CB 0.938 32.713 31.700 0.125 0.000 1.035 91 N N -0.955 117.849 118.700 0.173 0.000 2.118 91 N HA 0.070 4.806 4.740 -0.007 0.000 0.226 91 N C -0.845 174.684 175.510 0.032 0.000 1.305 91 N CA -0.002 53.104 53.050 0.093 0.000 0.890 91 N CB 0.127 38.681 38.487 0.111 0.000 1.118 91 N HN 0.328 nan 8.380 nan 0.000 0.511 92 Y N 0.389 120.759 120.300 0.116 0.000 2.581 92 Y HA 0.633 5.180 4.550 -0.004 0.000 0.345 92 Y C -1.099 174.916 175.900 0.192 0.000 1.036 92 Y CA -1.254 56.919 58.100 0.122 0.000 1.042 92 Y CB 1.816 40.299 38.460 0.039 0.000 1.289 92 Y HN 0.006 nan 8.280 nan 0.000 0.471 93 F N -0.466 119.497 119.950 0.022 0.000 2.678 93 F HA 0.702 5.225 4.527 -0.007 0.000 0.308 93 F C -2.208 173.538 175.800 -0.089 0.000 1.118 93 F CA -1.468 56.482 58.000 -0.083 0.000 0.959 93 F CB 0.970 39.882 39.000 -0.148 0.000 1.305 93 F HN 0.181 nan 8.300 nan 0.000 0.443 94 L N 2.676 123.845 121.223 -0.089 0.000 2.349 94 L HA 0.506 4.842 4.340 -0.007 0.000 0.275 94 L C 0.129 176.997 176.870 -0.003 0.000 1.115 94 L CA -0.453 54.305 54.840 -0.137 0.000 0.820 94 L CB 1.390 43.363 42.059 -0.144 0.000 1.135 94 L HN 0.816 nan 8.230 nan 0.000 0.445 95 S N 3.992 119.650 115.700 -0.069 0.000 2.557 95 S HA 0.601 5.067 4.470 -0.007 0.000 0.291 95 S C -0.677 174.007 174.600 0.141 0.000 1.116 95 S CA -0.647 57.618 58.200 0.109 0.000 0.992 95 S CB 1.059 64.199 63.200 -0.101 0.000 1.028 95 S HN 0.448 nan 8.310 nan 0.000 0.484 96 I N 6.633 127.329 120.570 0.209 0.000 2.291 96 I HA 0.342 4.508 4.170 -0.007 0.000 0.290 96 I C -2.077 174.161 176.117 0.202 0.000 1.050 96 I CA -2.325 59.055 61.300 0.134 0.000 1.245 96 I CB 1.527 39.611 38.000 0.140 0.000 1.405 96 I HN 0.451 nan 8.210 nan 0.000 0.478 97 P HA 0.149 nan 4.420 nan 0.000 0.275 97 P C -0.651 176.766 177.300 0.194 0.000 1.227 97 P CA -0.124 63.086 63.100 0.183 0.000 0.781 97 P CB 1.147 32.799 31.700 -0.080 0.000 0.906 98 I N 3.789 124.509 120.570 0.250 0.000 2.460 98 I HA 0.117 4.283 4.170 -0.007 0.000 0.277 98 I C 1.387 177.623 176.117 0.199 0.000 1.057 98 I CA -0.071 61.348 61.300 0.199 0.000 1.179 98 I CB 0.333 38.356 38.000 0.038 0.000 1.329 98 I HN 0.397 nan 8.210 nan 0.000 0.478 99 T N 0.301 114.993 114.554 0.230 0.000 3.023 99 T HA 0.071 4.417 4.350 -0.007 0.000 0.253 99 T C 0.896 175.633 174.700 0.062 0.000 1.038 99 T CA -0.257 61.928 62.100 0.140 0.000 0.962 99 T CB 0.006 68.953 68.868 0.131 0.000 1.018 99 T HN 0.471 nan 8.240 nan 0.000 0.521 100 N N 2.246 120.987 118.700 0.068 0.000 2.236 100 N HA -0.085 4.651 4.740 -0.007 0.000 0.274 100 N C 0.920 176.441 175.510 0.019 0.000 1.339 100 N CA 0.302 53.371 53.050 0.032 0.000 0.845 100 N CB 0.578 39.106 38.487 0.068 0.000 1.091 100 N HN 0.428 nan 8.380 nan 0.000 0.489 101 K N 3.647 124.050 120.400 0.004 0.000 2.059 101 K HA -0.252 4.064 4.320 -0.007 0.000 0.212 101 K C 1.837 178.441 176.600 0.007 0.000 1.050 101 K CA 1.749 58.038 56.287 0.003 0.000 0.927 101 K CB -0.031 32.467 32.500 -0.003 0.000 0.714 101 K HN 0.559 nan 8.250 nan 0.000 0.447 102 K N 1.056 121.466 120.400 0.017 0.000 2.044 102 K HA -0.181 4.135 4.320 -0.007 0.000 0.210 102 K C 1.976 178.607 176.600 0.051 0.000 1.049 102 K CA 1.626 57.932 56.287 0.031 0.000 0.927 102 K CB -0.102 32.419 32.500 0.034 0.000 0.713 102 K HN 0.104 nan 8.250 nan 0.000 0.443 103 I N 0.841 121.441 120.570 0.050 0.000 2.202 103 I HA -0.258 3.908 4.170 -0.007 0.000 0.242 103 I C 2.483 178.555 176.117 -0.076 0.000 1.091 103 I CA 1.770 63.100 61.300 0.050 0.000 1.368 103 I CB -0.756 37.244 38.000 -0.001 0.000 1.058 103 I HN 0.413 nan 8.210 nan 0.000 0.410 104 T N -0.626 113.845 114.554 -0.138 0.000 2.857 104 T HA 0.008 4.354 4.350 -0.007 0.000 0.266 104 T C 2.045 176.640 174.700 -0.175 0.000 1.048 104 T CA 0.833 62.766 62.100 -0.278 0.000 1.139 104 T CB -0.445 68.352 68.868 -0.119 0.000 0.874 104 T HN 0.324 nan 8.240 nan 0.000 0.455 105 A N 2.102 124.887 122.820 -0.060 0.000 1.877 105 A HA 0.213 4.529 4.320 -0.007 0.000 0.216 105 A C 2.759 180.334 177.584 -0.013 0.000 1.186 105 A CA 1.769 53.793 52.037 -0.022 0.000 0.620 105 A CB -1.685 17.317 19.000 0.003 0.000 0.822 105 A HN 0.600 nan 8.150 nan 0.000 0.443 106 G N -0.040 108.787 108.800 0.045 0.000 2.440 106 G HA2 -0.208 3.749 3.960 -0.007 0.000 0.218 106 G HA3 -0.208 3.749 3.960 -0.007 0.000 0.218 106 G C 1.513 176.466 174.900 0.087 0.000 1.154 106 G CA 1.195 46.357 45.100 0.103 0.000 0.767 106 G HN 0.502 nan 8.290 nan 0.000 0.552 107 I N 0.171 120.744 120.570 0.004 0.000 2.252 107 I HA -0.099 4.067 4.170 -0.007 0.000 0.245 107 I C 2.656 178.639 176.117 -0.223 0.000 1.102 107 I CA 1.218 62.367 61.300 -0.253 0.000 1.385 107 I CB -0.154 37.479 38.000 -0.612 0.000 1.064 107 I HN 0.058 nan 8.210 nan 0.000 0.414 108 K N 1.316 121.630 120.400 -0.144 0.000 2.044 108 K HA -0.166 4.150 4.320 -0.007 0.000 0.210 108 K C 1.880 178.430 176.600 -0.084 0.000 1.049 108 K CA 1.734 57.990 56.287 -0.053 0.000 0.927 108 K CB -0.671 31.822 32.500 -0.013 0.000 0.713 108 K HN 0.141 nan 8.250 nan 0.000 0.443 109 V N 0.906 120.751 119.914 -0.115 0.000 2.358 109 V HA -0.206 3.910 4.120 -0.007 0.000 0.246 109 V C 2.278 178.201 176.094 -0.284 0.000 1.047 109 V CA 1.642 63.870 62.300 -0.121 0.000 1.035 109 V CB -0.577 31.217 31.823 -0.049 0.000 0.658 109 V HN 0.357 nan 8.190 nan 0.000 0.452 110 L N 0.214 121.083 121.223 -0.590 0.000 1.989 110 L HA -0.237 4.099 4.340 -0.007 0.000 0.211 110 L C 2.460 179.074 176.870 -0.427 0.000 1.071 110 L CA 2.068 56.355 54.840 -0.921 0.000 0.749 110 L CB -0.801 40.663 42.059 -0.991 0.000 0.890 110 L HN 0.332 nan 8.230 nan 0.000 0.431 111 Q N -0.672 118.973 119.800 -0.258 0.000 2.050 111 Q HA -0.196 4.141 4.340 -0.007 0.000 0.202 111 Q C 2.036 178.024 176.000 -0.019 0.000 0.980 111 Q CA 1.705 57.473 55.803 -0.059 0.000 0.840 111 Q CB -0.264 28.501 28.738 0.046 0.000 0.898 111 Q HN 0.567 nan 8.270 nan 0.000 0.424 112 N N 0.200 118.882 118.700 -0.031 0.000 2.166 112 N HA -0.131 4.605 4.740 -0.007 0.000 0.186 112 N C 1.917 177.433 175.510 0.010 0.000 1.019 112 N CA 1.617 54.667 53.050 -0.000 0.000 0.856 112 N CB -0.328 38.160 38.487 0.001 0.000 0.993 112 N HN 0.259 nan 8.380 nan 0.000 0.426 113 S N 0.527 116.226 115.700 -0.002 0.000 2.368 113 S HA -0.030 4.437 4.470 -0.007 0.000 0.224 113 S C 2.111 176.747 174.600 0.060 0.000 1.029 113 S CA 0.615 58.848 58.200 0.054 0.000 0.988 113 S CB -0.617 62.667 63.200 0.142 0.000 0.838 113 S HN 0.240 nan 8.310 nan 0.000 0.462 114 I N 1.698 122.298 120.570 0.049 0.000 2.179 114 I HA -0.140 4.026 4.170 -0.007 0.000 0.242 114 I C 2.412 178.567 176.117 0.064 0.000 1.088 114 I CA 1.242 62.590 61.300 0.080 0.000 1.357 114 I CB -0.453 37.619 38.000 0.121 0.000 1.051 114 I HN 0.254 nan 8.210 nan 0.000 0.409 115 L N 0.180 121.435 121.223 0.053 0.000 2.191 115 L HA -0.154 4.182 4.340 -0.007 0.000 0.212 115 L C 2.535 179.426 176.870 0.036 0.000 1.103 115 L CA 0.848 55.715 54.840 0.045 0.000 0.769 115 L CB -0.579 41.504 42.059 0.041 0.000 0.908 115 L HN 0.238 nan 8.230 nan 0.000 0.438 116 R N -0.023 120.497 120.500 0.034 0.000 2.236 116 R HA -0.050 4.286 4.340 -0.007 0.000 0.208 116 R C 1.979 178.295 176.300 0.027 0.000 1.036 116 R CA 0.713 56.829 56.100 0.028 0.000 1.001 116 R CB -0.333 29.983 30.300 0.026 0.000 0.896 116 R HN 0.538 nan 8.270 nan 0.000 0.464 117 Q N -0.107 119.713 119.800 0.033 0.000 2.123 117 Q HA -0.023 4.313 4.340 -0.007 0.000 0.196 117 Q C -0.159 175.857 176.000 0.026 0.000 0.958 117 Q CA 0.806 56.626 55.803 0.029 0.000 0.841 117 Q CB 0.424 29.183 28.738 0.034 0.000 0.915 117 Q HN 0.030 nan 8.270 nan 0.000 0.455 118 D N -0.609 119.811 120.400 0.033 0.000 2.319 118 D HA 0.053 4.689 4.640 -0.007 0.000 0.237 118 D C -0.592 175.728 176.300 0.033 0.000 1.353 118 D CA -0.139 53.879 54.000 0.030 0.000 0.992 118 D CB 0.214 41.033 40.800 0.032 0.000 1.368 118 D HN -0.013 nan 8.370 nan 0.000 0.564 119 N N 2.259 120.975 118.700 0.027 0.000 2.520 119 N HA -0.081 4.655 4.740 -0.007 0.000 0.185 119 N C 1.131 176.656 175.510 0.026 0.000 1.068 119 N CA 0.445 53.511 53.050 0.027 0.000 0.911 119 N CB 0.274 38.774 38.487 0.021 0.000 0.961 119 N HN 0.350 nan 8.380 nan 0.000 0.446 120 R N 0.096 120.610 120.500 0.024 0.000 2.241 120 R HA -0.015 4.321 4.340 -0.007 0.000 0.224 120 R C 1.668 177.984 176.300 0.027 0.000 1.101 120 R CA 0.567 56.680 56.100 0.022 0.000 0.995 120 R CB -0.007 30.305 30.300 0.019 0.000 0.870 120 R HN 0.274 nan 8.270 nan 0.000 0.463 121 L N 0.008 121.252 121.223 0.036 0.000 2.591 121 L HA 0.012 4.348 4.340 -0.007 0.000 0.228 121 L C 1.665 178.562 176.870 0.045 0.000 1.133 121 L CA 0.305 55.172 54.840 0.044 0.000 0.880 121 L CB -0.268 41.828 42.059 0.062 0.000 1.033 121 L HN 0.137 nan 8.230 nan 0.000 0.450 122 T N 0.160 114.737 114.554 0.038 0.000 2.620 122 T HA -0.281 4.065 4.350 -0.007 0.000 0.267 122 T C 1.804 176.522 174.700 0.031 0.000 1.044 122 T CA 1.619 63.741 62.100 0.036 0.000 1.161 122 T CB -0.136 68.749 68.868 0.027 0.000 0.862 122 T HN 0.354 nan 8.240 nan 0.000 0.438 123 K N 0.909 121.322 120.400 0.022 0.000 2.365 123 K HA 0.198 4.514 4.320 -0.007 0.000 0.199 123 K C 2.448 179.056 176.600 0.013 0.000 1.045 123 K CA 0.717 57.013 56.287 0.014 0.000 0.962 123 K CB -0.104 32.401 32.500 0.008 0.000 0.759 123 K HN 0.325 nan 8.250 nan 0.000 0.469 124 A N 0.915 123.747 122.820 0.020 0.000 2.067 124 A HA 0.014 4.330 4.320 -0.007 0.000 0.217 124 A C 0.960 178.557 177.584 0.022 0.000 1.156 124 A CA 0.458 52.504 52.037 0.015 0.000 0.683 124 A CB -0.078 18.933 19.000 0.018 0.000 0.808 124 A HN 0.084 nan 8.150 nan 0.000 0.455 125 M N 1.104 120.731 119.600 0.046 0.000 2.238 125 M HA 0.168 4.644 4.480 -0.007 0.000 0.350 125 M C 0.383 176.703 176.300 0.032 0.000 1.321 125 M CA -0.469 54.877 55.300 0.076 0.000 1.097 125 M CB 0.370 33.029 32.600 0.100 0.000 1.713 125 M HN 0.283 nan 8.290 nan 0.000 0.455 126 V N 1.631 121.557 119.914 0.021 0.000 2.843 126 V HA 0.600 4.716 4.120 -0.007 0.000 0.305 126 V C 0.750 176.753 176.094 -0.152 0.000 1.065 126 V CA -0.763 61.484 62.300 -0.088 0.000 1.116 126 V CB -0.040 31.688 31.823 -0.159 0.000 0.968 126 V HN 0.929 nan 8.190 nan 0.000 0.487 127 G N 2.444 111.127 108.800 -0.195 0.000 2.503 127 G HA2 0.323 4.279 3.960 -0.007 0.000 0.257 127 G HA3 0.323 4.279 3.960 -0.007 0.000 0.257 127 G C -0.425 174.350 174.900 -0.207 0.000 1.214 127 G CA -0.509 44.498 45.100 -0.155 0.000 0.839 127 G HN 0.914 nan 8.290 nan 0.000 0.559 128 D N -0.165 120.220 120.400 -0.025 0.000 2.525 128 D HA 0.331 4.967 4.640 -0.007 0.000 0.235 128 D C 1.473 177.791 176.300 0.031 0.000 1.137 128 D CA 1.688 55.745 54.000 0.095 0.000 0.868 128 D CB 0.817 41.680 40.800 0.104 0.000 1.180 128 D HN 0.874 nan 8.370 nan 0.000 0.465 129 G N 1.263 110.145 108.800 0.138 0.000 2.179 129 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.260 129 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.260 129 G C 0.914 175.898 174.900 0.140 0.000 0.977 129 G CA 0.795 45.976 45.100 0.135 0.000 0.641 129 G HN 0.705 nan 8.290 nan 0.000 0.533 130 S N -0.559 115.092 115.700 -0.082 0.000 2.557 130 S HA 0.560 5.026 4.470 -0.007 0.000 0.223 130 S C 0.610 175.324 174.600 0.189 0.000 0.969 130 S CA -0.465 57.684 58.200 -0.085 0.000 0.927 130 S CB -0.043 62.909 63.200 -0.413 0.000 0.806 130 S HN 0.322 nan 8.310 nan 0.000 0.489 131 F N 4.651 124.804 119.950 0.339 0.000 2.484 131 F HA 0.444 4.968 4.527 -0.006 0.000 0.360 131 F C 1.271 177.291 175.800 0.366 0.000 1.101 131 F CA -0.001 58.152 58.000 0.255 0.000 1.251 131 F CB 0.448 39.493 39.000 0.075 0.000 1.132 131 F HN 0.402 nan 8.300 nan 0.000 0.570 132 H N 1.885 121.145 119.070 0.317 0.000 2.987 132 H HA 0.430 4.983 4.556 -0.005 0.000 0.316 132 H C -1.918 173.490 175.328 0.133 0.000 1.380 132 H CA -1.159 55.048 56.048 0.266 0.000 1.160 132 H CB 0.728 30.724 29.762 0.389 0.000 1.865 132 H HN 0.322 nan 8.280 nan 0.000 0.521 133 I N 2.202 122.862 120.570 0.149 0.000 2.354 133 I HA 0.182 4.348 4.170 -0.007 0.000 0.292 133 I C 0.505 176.769 176.117 0.245 0.000 0.989 133 I CA -0.382 60.954 61.300 0.060 0.000 1.188 133 I CB 1.349 39.447 38.000 0.164 0.000 1.342 133 I HN 0.558 nan 8.210 nan 0.000 0.457 134 T N 6.806 121.455 114.554 0.159 0.000 2.814 134 T HA 0.158 4.504 4.350 -0.007 0.000 0.297 134 T C 1.003 175.870 174.700 0.278 0.000 0.956 134 T CA -0.040 62.226 62.100 0.277 0.000 1.123 134 T CB 1.199 70.135 68.868 0.113 0.000 0.902 134 T HN 0.465 nan 8.240 nan 0.000 0.528 135 L N 4.696 126.039 121.223 0.199 0.000 2.286 135 L HA 0.592 4.928 4.340 -0.007 0.000 0.203 135 L C -0.150 176.617 176.870 -0.172 0.000 1.068 135 L CA 1.024 55.892 54.840 0.046 0.000 0.811 135 L CB 0.210 42.288 42.059 0.031 0.000 0.989 135 L HN 0.556 nan 8.230 nan 0.000 0.467 136 L N -0.262 120.909 121.223 -0.086 0.000 2.545 136 L HA 0.534 4.870 4.340 -0.007 0.000 0.258 136 L C -1.070 175.774 176.870 -0.043 0.000 0.942 136 L CA -0.649 54.100 54.840 -0.152 0.000 0.855 136 L CB 1.840 43.734 42.059 -0.275 0.000 1.374 136 L HN -0.072 nan 8.230 nan 0.000 0.411 137 V N 2.903 122.804 119.914 -0.021 0.000 2.834 137 V HA 0.894 5.010 4.120 -0.007 0.000 0.313 137 V C -0.211 175.941 176.094 0.096 0.000 1.060 137 V CA -0.335 61.998 62.300 0.055 0.000 0.989 137 V CB 1.671 33.499 31.823 0.008 0.000 1.041 137 V HN 1.135 nan 8.190 nan 0.000 0.459 138 M N 1.167 120.878 119.600 0.184 0.000 2.895 138 M HA 0.548 5.025 4.480 -0.007 0.000 0.271 138 M C -1.822 174.624 176.300 0.243 0.000 1.174 138 M CA -0.708 54.708 55.300 0.193 0.000 0.816 138 M CB 2.222 34.840 32.600 0.030 0.000 1.647 138 M HN 0.632 nan 8.290 nan 0.000 0.506 139 Q N 1.663 121.524 119.800 0.102 0.000 2.290 139 Q HA 0.732 5.068 4.340 -0.007 0.000 0.259 139 Q C -1.629 174.389 176.000 0.031 0.000 0.941 139 Q CA -0.556 55.298 55.803 0.086 0.000 0.912 139 Q CB 2.281 31.003 28.738 -0.028 0.000 1.244 139 Q HN 0.638 nan 8.270 nan 0.000 0.441 140 L N 4.772 126.033 121.223 0.062 0.000 2.427 140 L HA 0.326 4.662 4.340 -0.007 0.000 0.264 140 L C 0.207 177.081 176.870 0.007 0.000 0.989 140 L CA -0.147 54.644 54.840 -0.082 0.000 0.865 140 L CB 1.114 42.899 42.059 -0.456 0.000 1.209 140 L HN 0.619 nan 8.230 nan 0.000 0.430 141 L N 2.172 123.394 121.223 -0.001 0.000 2.640 141 L HA 0.195 4.531 4.340 -0.007 0.000 0.230 141 L C 0.041 176.920 176.870 0.014 0.000 1.123 141 L CA 0.106 54.961 54.840 0.025 0.000 0.900 141 L CB -0.179 41.888 42.059 0.013 0.000 1.146 141 L HN 0.739 nan 8.230 nan 0.000 0.484 142 N N -2.940 115.756 118.700 -0.007 0.000 3.106 142 N HA 0.037 4.773 4.740 -0.007 0.000 0.253 142 N C 0.183 175.680 175.510 -0.022 0.000 1.506 142 N CA -0.794 52.252 53.050 -0.006 0.000 0.876 142 N CB 0.717 39.199 38.487 -0.009 0.000 1.452 142 N HN -0.127 nan 8.380 nan 0.000 0.542 143 E N -0.826 119.366 120.200 -0.012 0.000 2.072 143 E HA -0.178 4.168 4.350 -0.007 0.000 0.191 143 E C 0.107 176.689 176.600 -0.030 0.000 0.985 143 E CA 1.531 57.922 56.400 -0.014 0.000 0.801 143 E CB -0.083 29.615 29.700 -0.002 0.000 0.750 143 E HN 0.542 nan 8.360 nan 0.000 0.452 144 D N 0.589 120.971 120.400 -0.030 0.000 2.097 144 D HA -0.166 4.470 4.640 -0.007 0.000 0.195 144 D C 1.720 177.987 176.300 -0.054 0.000 0.989 144 D CA 1.009 54.987 54.000 -0.037 0.000 0.827 144 D CB -0.253 40.529 40.800 -0.030 0.000 0.966 144 D HN 0.302 nan 8.370 nan 0.000 0.456 145 E N 0.240 120.403 120.200 -0.062 0.000 2.110 145 E HA -0.104 4.242 4.350 -0.007 0.000 0.193 145 E C 2.266 178.795 176.600 -0.119 0.000 0.988 145 E CA 0.397 56.748 56.400 -0.081 0.000 0.804 145 E CB 0.151 29.805 29.700 -0.076 0.000 0.745 145 E HN 0.061 nan 8.360 nan 0.000 0.458 146 V N 2.108 121.936 119.914 -0.144 0.000 2.295 146 V HA -0.269 3.847 4.120 -0.007 0.000 0.246 146 V C 1.875 177.898 176.094 -0.118 0.000 1.049 146 V CA 1.732 63.911 62.300 -0.201 0.000 1.024 146 V CB -0.464 31.259 31.823 -0.167 0.000 0.648 146 V HN 0.277 nan 8.190 nan 0.000 0.447 147 N N 0.095 118.750 118.700 -0.075 0.000 2.166 147 N HA -0.094 4.642 4.740 -0.007 0.000 0.186 147 N C 1.730 177.197 175.510 -0.072 0.000 1.019 147 N CA 1.521 54.537 53.050 -0.056 0.000 0.856 147 N CB -0.370 38.093 38.487 -0.039 0.000 0.993 147 N HN 0.449 nan 8.380 nan 0.000 0.426 148 I N 0.686 121.206 120.570 -0.084 0.000 2.226 148 I HA -0.184 3.982 4.170 -0.007 0.000 0.245 148 I C 2.450 178.478 176.117 -0.150 0.000 1.100 148 I CA 1.306 62.541 61.300 -0.108 0.000 1.374 148 I CB -0.691 37.250 38.000 -0.098 0.000 1.057 148 I HN 0.138 nan 8.210 nan 0.000 0.413 149 G N 0.026 108.761 108.800 -0.108 0.000 2.469 149 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.219 149 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.219 149 G C 1.674 176.550 174.900 -0.040 0.000 1.150 149 G CA 1.621 46.704 45.100 -0.028 0.000 0.763 149 G HN 0.293 nan 8.290 nan 0.000 0.561 150 T N 0.728 115.251 114.554 -0.050 0.000 2.777 150 T HA -0.060 4.286 4.350 -0.007 0.000 0.266 150 T C 2.045 176.706 174.700 -0.066 0.000 1.040 150 T CA 1.450 63.533 62.100 -0.028 0.000 1.141 150 T CB -0.254 68.602 68.868 -0.020 0.000 0.868 150 T HN 0.202 nan 8.240 nan 0.000 0.444 151 D N 1.327 121.663 120.400 -0.107 0.000 2.117 151 D HA 0.019 4.655 4.640 -0.007 0.000 0.198 151 D C 2.345 178.532 176.300 -0.188 0.000 0.982 151 D CA 1.154 55.084 54.000 -0.118 0.000 0.828 151 D CB -0.502 40.233 40.800 -0.110 0.000 0.967 151 D HN 0.385 nan 8.370 nan 0.000 0.464 152 A N 0.814 123.414 122.820 -0.367 0.000 1.902 152 A HA -0.152 4.164 4.320 -0.007 0.000 0.217 152 A C 2.150 179.454 177.584 -0.467 0.000 1.181 152 A CA 1.019 52.666 52.037 -0.649 0.000 0.623 152 A CB -0.735 17.382 19.000 -1.472 0.000 0.818 152 A HN 0.234 nan 8.150 nan 0.000 0.443 153 L N -0.160 120.929 121.223 -0.222 0.000 2.046 153 L HA -0.123 4.213 4.340 -0.007 0.000 0.208 153 L C 2.299 179.202 176.870 0.054 0.000 1.077 153 L CA 1.641 56.545 54.840 0.107 0.000 0.747 153 L CB -0.500 41.672 42.059 0.188 0.000 0.896 153 L HN 0.421 nan 8.230 nan 0.000 0.432 154 L N -0.835 120.389 121.223 0.002 0.000 2.042 154 L HA -0.234 4.102 4.340 -0.007 0.000 0.210 154 L C 2.521 179.408 176.870 0.027 0.000 1.076 154 L CA 1.574 56.420 54.840 0.011 0.000 0.749 154 L CB -0.643 41.410 42.059 -0.010 0.000 0.893 154 L HN 0.361 nan 8.230 nan 0.000 0.432 155 E N -0.110 120.100 120.200 0.017 0.000 2.153 155 E HA -0.250 4.096 4.350 -0.007 0.000 0.194 155 E C 2.095 178.834 176.600 0.232 0.000 0.988 155 E CA 0.927 57.377 56.400 0.083 0.000 0.811 155 E CB -0.116 29.616 29.700 0.053 0.000 0.746 155 E HN 0.261 nan 8.360 nan 0.000 0.466 156 L N 1.745 123.086 121.223 0.198 0.000 2.201 156 L HA -0.155 4.181 4.340 -0.007 0.000 0.212 156 L C 2.127 179.151 176.870 0.256 0.000 1.105 156 L CA 1.640 56.648 54.840 0.279 0.000 0.775 156 L CB -0.283 41.900 42.059 0.207 0.000 0.913 156 L HN -0.078 nan 8.230 nan 0.000 0.440 157 K N 0.156 120.646 120.400 0.150 0.000 2.001 157 K HA -0.161 4.156 4.320 -0.007 0.000 0.214 157 K C -0.526 176.115 176.600 0.068 0.000 1.050 157 K CA 2.080 58.423 56.287 0.094 0.000 0.934 157 K CB -1.186 31.347 32.500 0.054 0.000 0.718 157 K HN 0.313 nan 8.250 nan 0.000 0.443 158 P HA -0.166 nan 4.420 nan 0.000 0.218 158 P C 1.117 178.358 177.300 -0.098 0.000 1.148 158 P CA 1.333 64.381 63.100 -0.087 0.000 0.822 158 P CB -0.122 31.460 31.700 -0.195 0.000 0.784 159 F N 0.150 120.104 119.950 0.007 0.000 2.134 159 F HA -0.138 4.384 4.527 -0.007 0.000 0.299 159 F C 2.594 178.403 175.800 0.014 0.000 1.097 159 F CA 1.097 59.103 58.000 0.011 0.000 1.264 159 F CB -1.504 37.505 39.000 0.016 0.000 1.001 159 F HN -0.285 nan 8.300 nan 0.000 0.479 160 V N -0.037 120.005 119.914 0.213 0.000 2.332 160 V HA -0.256 3.860 4.120 -0.007 0.000 0.248 160 V C 2.252 178.392 176.094 0.076 0.000 1.055 160 V CA 1.928 64.304 62.300 0.126 0.000 1.038 160 V CB -0.516 31.368 31.823 0.103 0.000 0.651 160 V HN 0.290 nan 8.190 nan 0.000 0.450 161 E N -0.268 119.960 120.200 0.046 0.000 2.152 161 E HA -0.164 4.182 4.350 -0.007 0.000 0.192 161 E C 2.154 178.756 176.600 0.003 0.000 0.983 161 E CA 0.691 57.095 56.400 0.007 0.000 0.818 161 E CB -0.138 29.552 29.700 -0.016 0.000 0.758 161 E HN 0.690 nan 8.360 nan 0.000 0.467 162 E N 0.756 120.963 120.200 0.011 0.000 2.058 162 E HA -0.148 4.198 4.350 -0.007 0.000 0.194 162 E C 2.228 178.852 176.600 0.039 0.000 0.997 162 E CA 0.798 57.207 56.400 0.015 0.000 0.801 162 E CB -0.161 29.549 29.700 0.017 0.000 0.746 162 E HN 0.217 nan 8.360 nan 0.000 0.450 163 I N 0.926 121.537 120.570 0.068 0.000 2.264 163 I HA -0.277 3.889 4.170 -0.007 0.000 0.248 163 I C 2.093 178.239 176.117 0.048 0.000 1.111 163 I CA 1.042 62.382 61.300 0.066 0.000 1.382 163 I CB -0.094 37.956 38.000 0.083 0.000 1.060 163 I HN 0.113 nan 8.210 nan 0.000 0.418 164 L N 0.071 121.317 121.223 0.038 0.000 2.558 164 L HA 0.040 4.376 4.340 -0.007 0.000 0.225 164 L C 0.439 177.314 176.870 0.008 0.000 1.128 164 L CA 0.282 55.137 54.840 0.025 0.000 0.868 164 L CB -0.403 41.665 42.059 0.014 0.000 1.006 164 L HN 0.292 nan 8.230 nan 0.000 0.454 165 E N -0.412 119.791 120.200 0.005 0.000 2.637 165 E HA -0.258 4.088 4.350 -0.007 0.000 0.265 165 E C 0.998 177.590 176.600 -0.014 0.000 1.073 165 E CA 0.268 56.669 56.400 0.000 0.000 0.778 165 E CB -2.056 27.650 29.700 0.011 0.000 1.362 165 E HN 0.657 nan 8.360 nan 0.000 0.413 166 G N 0.034 108.813 108.800 -0.035 0.000 2.143 166 G HA2 -0.350 3.606 3.960 -0.007 0.000 0.248 166 G HA3 -0.350 3.606 3.960 -0.007 0.000 0.248 166 G C 0.114 174.964 174.900 -0.083 0.000 0.991 166 G CA 0.954 46.020 45.100 -0.057 0.000 0.689 166 G HN 0.273 nan 8.290 nan 0.000 0.522 167 K N -0.946 119.402 120.400 -0.086 0.000 2.306 167 K HA 0.611 4.927 4.320 -0.007 0.000 0.236 167 K C -0.238 176.266 176.600 -0.160 0.000 1.013 167 K CA -0.973 55.273 56.287 -0.069 0.000 0.857 167 K CB 1.080 33.591 32.500 0.017 0.000 1.214 167 K HN 0.313 nan 8.250 nan 0.000 0.449 168 H N 0.176 119.274 119.070 0.046 0.000 2.482 168 H HA 0.274 4.826 4.556 -0.007 0.000 0.344 168 H C -0.871 174.492 175.328 0.060 0.000 1.151 168 H CA -0.561 55.521 56.048 0.056 0.000 1.300 168 H CB 0.918 30.713 29.762 0.054 0.000 1.494 168 H HN 0.088 nan 8.280 nan 0.000 0.542 169 L N 1.968 123.307 121.223 0.193 0.000 2.262 169 L HA 0.290 4.626 4.340 -0.007 0.000 0.288 169 L C -0.495 176.443 176.870 0.114 0.000 1.035 169 L CA -0.063 54.861 54.840 0.140 0.000 0.820 169 L CB 0.670 42.806 42.059 0.128 0.000 1.204 169 L HN 0.615 nan 8.230 nan 0.000 0.424 170 T N 6.726 121.313 114.554 0.055 0.000 2.733 170 T HA 0.450 4.796 4.350 -0.007 0.000 0.294 170 T C -0.001 174.560 174.700 -0.232 0.000 0.956 170 T CA -0.170 61.908 62.100 -0.036 0.000 0.987 170 T CB 0.289 69.134 68.868 -0.039 0.000 0.920 170 T HN 0.384 nan 8.240 nan 0.000 0.470 171 L N 6.964 128.061 121.223 -0.210 0.000 2.272 171 L HA 0.362 4.698 4.340 -0.007 0.000 0.284 171 L C -2.267 174.259 176.870 -0.573 0.000 1.045 171 L CA -2.188 52.386 54.840 -0.444 0.000 0.842 171 L CB 0.848 42.782 42.059 -0.208 0.000 1.224 171 L HN 0.319 nan 8.230 nan 0.000 0.430 172 P HA 0.304 nan 4.420 nan 0.000 0.292 172 P C -1.021 175.977 177.300 -0.504 0.000 1.287 172 P CA -0.277 62.587 63.100 -0.395 0.000 0.800 172 P CB 0.703 32.255 31.700 -0.248 0.000 0.945 173 F N 2.564 122.576 119.950 0.102 0.000 2.402 173 F HA 0.397 4.920 4.527 -0.007 0.000 0.355 173 F C 0.681 176.653 175.800 0.286 0.000 1.123 173 F CA -0.106 57.985 58.000 0.151 0.000 1.021 173 F CB 1.045 40.095 39.000 0.084 0.000 1.160 173 F HN 0.363 nan 8.300 nan 0.000 0.451 174 H N 2.431 121.699 119.070 0.330 0.000 3.096 174 H HA 0.502 5.054 4.556 -0.007 0.000 0.335 174 H C 0.021 175.538 175.328 0.314 0.000 0.990 174 H CA 0.135 56.367 56.048 0.306 0.000 1.393 174 H CB 1.510 31.361 29.762 0.148 0.000 1.742 174 H HN 0.826 nan 8.280 nan 0.000 0.501 175 G N 3.797 112.701 108.800 0.173 0.000 2.828 175 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.463 175 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.463 175 G C -1.224 173.804 174.900 0.214 0.000 1.394 175 G CA -0.206 45.023 45.100 0.215 0.000 0.862 175 G HN 0.521 nan 8.290 nan 0.000 0.540 176 I N 1.076 121.712 120.570 0.111 0.000 2.545 176 I HA 0.732 4.898 4.170 -0.007 0.000 0.292 176 I C 0.915 176.881 176.117 -0.251 0.000 1.040 176 I CA 0.276 61.519 61.300 -0.096 0.000 1.068 176 I CB 0.903 38.772 38.000 -0.218 0.000 1.251 176 I HN 1.230 nan 8.210 nan 0.000 0.424 177 G N 3.128 111.526 108.800 -0.669 0.000 2.730 177 G HA2 0.816 4.772 3.960 -0.007 0.000 0.289 177 G HA3 0.816 4.772 3.960 -0.007 0.000 0.289 177 G C -1.007 172.957 174.900 -1.559 0.000 1.341 177 G CA -0.485 44.034 45.100 -0.968 0.000 0.932 177 G HN 0.649 nan 8.290 nan 0.000 0.481 178 T N -2.435 111.509 114.554 -1.016 0.000 2.903 178 T HA 0.638 4.984 4.350 -0.007 0.000 0.299 178 T C -1.324 173.133 174.700 -0.406 0.000 1.093 178 T CA -0.703 60.959 62.100 -0.731 0.000 1.002 178 T CB 1.686 70.373 68.868 -0.302 0.000 1.127 178 T HN 0.220 nan 8.240 nan 0.000 0.488 179 F N 2.436 122.417 119.950 0.052 0.000 2.368 179 F HA 0.421 4.945 4.527 -0.006 0.000 0.362 179 F C 1.411 177.206 175.800 -0.009 0.000 1.137 179 F CA -0.466 57.560 58.000 0.043 0.000 1.161 179 F CB 0.306 39.308 39.000 0.004 0.000 1.265 179 F HN 0.754 nan 8.300 nan 0.000 0.530 180 Q N 1.672 121.558 119.800 0.143 0.000 2.457 180 Q HA -0.264 4.072 4.340 -0.007 0.000 0.283 180 Q C 1.358 177.387 176.000 0.048 0.000 1.234 180 Q CA 0.746 56.598 55.803 0.081 0.000 0.877 180 Q CB -1.702 27.083 28.738 0.079 0.000 1.250 180 Q HN 1.195 nan 8.270 nan 0.000 0.481 181 G N -0.662 108.153 108.800 0.025 0.000 2.166 181 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.260 181 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.260 181 G C 0.679 175.587 174.900 0.013 0.000 0.986 181 G CA 0.899 46.012 45.100 0.021 0.000 0.683 181 G HN 0.393 nan 8.290 nan 0.000 0.527 182 Q N -1.305 118.505 119.800 0.017 0.000 2.423 182 Q HA 0.339 4.675 4.340 -0.007 0.000 0.231 182 Q C 0.926 176.924 176.000 -0.004 0.000 0.894 182 Q CA 0.887 56.699 55.803 0.016 0.000 0.938 182 Q CB 1.012 29.771 28.738 0.035 0.000 1.079 182 Q HN 0.552 nan 8.270 nan 0.000 0.552 183 V N 0.341 120.256 119.914 0.001 0.000 2.588 183 V HA 0.737 4.853 4.120 -0.007 0.000 0.304 183 V C -0.106 175.848 176.094 -0.234 0.000 1.042 183 V CA -0.930 61.352 62.300 -0.030 0.000 0.877 183 V CB 1.753 33.699 31.823 0.205 0.000 0.996 183 V HN 0.170 nan 8.190 nan 0.000 0.425 184 G N 3.637 112.138 108.800 -0.498 0.000 2.372 184 G HA2 0.792 4.748 3.960 -0.007 0.000 0.323 184 G HA3 0.792 4.748 3.960 -0.007 0.000 0.323 184 G C -1.185 173.082 174.900 -1.055 0.000 1.152 184 G CA -0.385 44.134 45.100 -0.967 0.000 0.906 184 G HN 0.720 nan 8.290 nan 0.000 0.460 185 F N 0.456 120.068 119.950 -0.564 0.000 2.613 185 F HA 0.704 5.228 4.527 -0.006 0.000 0.310 185 F C -0.701 175.141 175.800 0.070 0.000 1.085 185 F CA -1.788 56.103 58.000 -0.182 0.000 0.945 185 F CB 1.140 40.072 39.000 -0.113 0.000 1.298 185 F HN 0.353 nan 8.300 nan 0.000 0.455 186 V N 2.563 122.666 119.914 0.315 0.000 2.530 186 V HA 0.233 4.349 4.120 -0.007 0.000 0.282 186 V C 0.262 176.599 176.094 0.404 0.000 1.048 186 V CA -0.802 61.543 62.300 0.076 0.000 0.997 186 V CB 0.870 32.437 31.823 -0.427 0.000 0.987 186 V HN 0.711 nan 8.190 nan 0.000 0.477 187 K N 3.196 123.829 120.400 0.388 0.000 2.202 187 K HA 0.372 4.688 4.320 -0.007 0.000 0.264 187 K C -0.508 176.316 176.600 0.372 0.000 1.010 187 K CA -0.718 55.818 56.287 0.415 0.000 0.940 187 K CB 0.815 33.508 32.500 0.322 0.000 0.983 187 K HN 0.392 nan 8.250 nan 0.000 0.475 188 L N 2.519 123.873 121.223 0.219 0.000 2.281 188 L HA 0.224 4.560 4.340 -0.007 0.000 0.285 188 L C -0.223 176.677 176.870 0.049 0.000 1.074 188 L CA 0.296 55.116 54.840 -0.034 0.000 0.817 188 L CB 0.392 42.424 42.059 -0.044 0.000 1.168 188 L HN 0.755 nan 8.230 nan 0.000 0.434 189 A N 3.772 126.609 122.820 0.029 0.000 2.429 189 A HA 0.161 4.477 4.320 -0.007 0.000 0.242 189 A C -0.040 177.633 177.584 0.149 0.000 1.088 189 A CA -0.221 51.865 52.037 0.082 0.000 0.784 189 A CB -0.093 18.922 19.000 0.026 0.000 1.038 189 A HN 0.808 nan 8.150 nan 0.000 0.501 190 D N -1.084 119.351 120.400 0.057 0.000 2.341 190 D HA 0.547 5.183 4.640 -0.007 0.000 0.245 190 D C 0.415 176.688 176.300 -0.044 0.000 1.106 190 D CA 1.555 55.537 54.000 -0.030 0.000 0.905 190 D CB 0.876 41.654 40.800 -0.037 0.000 1.202 190 D HN 0.919 nan 8.370 nan 0.000 0.426 191 G N 1.775 110.372 108.800 -0.338 0.000 2.321 191 G HA2 0.042 3.998 3.960 -0.007 0.000 0.296 191 G HA3 0.042 3.998 3.960 -0.007 0.000 0.296 191 G C -0.147 174.492 174.900 -0.435 0.000 1.287 191 G CA -0.463 44.464 45.100 -0.289 0.000 0.846 191 G HN 0.365 nan 8.290 nan 0.000 0.508 192 D N -0.065 120.228 120.400 -0.179 0.000 2.218 192 D HA -0.084 4.552 4.640 -0.007 0.000 0.204 192 D C 2.146 178.379 176.300 -0.111 0.000 0.976 192 D CA 1.689 55.628 54.000 -0.102 0.000 0.853 192 D CB -0.297 40.504 40.800 0.000 0.000 0.939 192 D HN 0.632 nan 8.370 nan 0.000 0.481 193 H N -0.121 118.952 119.070 0.005 0.000 2.489 193 H HA -0.025 4.527 4.556 -0.007 0.000 0.293 193 H C 1.892 177.231 175.328 0.018 0.000 1.066 193 H CA 0.704 56.759 56.048 0.011 0.000 1.305 193 H CB -0.587 29.170 29.762 -0.007 0.000 1.386 193 H HN 0.047 nan 8.280 nan 0.000 0.551 194 V N 1.949 121.644 119.914 -0.365 0.000 2.270 194 V HA -0.262 3.854 4.120 -0.007 0.000 0.245 194 V C 2.994 179.073 176.094 -0.025 0.000 1.043 194 V CA 1.985 64.187 62.300 -0.164 0.000 1.014 194 V CB -0.704 30.974 31.823 -0.242 0.000 0.645 194 V HN 0.603 nan 8.190 nan 0.000 0.447 195 S N 1.434 117.109 115.700 -0.041 0.000 2.383 195 S HA -0.192 4.274 4.470 -0.007 0.000 0.229 195 S C 2.113 176.744 174.600 0.051 0.000 1.030 195 S CA 1.397 59.606 58.200 0.015 0.000 1.002 195 S CB -0.710 62.489 63.200 -0.001 0.000 0.829 195 S HN 0.593 nan 8.310 nan 0.000 0.467 196 A N 1.890 124.743 122.820 0.054 0.000 1.902 196 A HA 0.073 4.389 4.320 -0.007 0.000 0.217 196 A C 2.212 179.859 177.584 0.105 0.000 1.181 196 A CA 1.499 53.582 52.037 0.077 0.000 0.623 196 A CB -0.871 18.179 19.000 0.084 0.000 0.818 196 A HN 0.459 nan 8.150 nan 0.000 0.443 197 L N -0.709 120.598 121.223 0.139 0.000 2.017 197 L HA -0.139 4.197 4.340 -0.007 0.000 0.208 197 L C 2.197 179.219 176.870 0.253 0.000 1.073 197 L CA 1.665 56.628 54.840 0.204 0.000 0.745 197 L CB -0.644 41.559 42.059 0.241 0.000 0.894 197 L HN 0.270 nan 8.230 nan 0.000 0.432 198 L N -0.176 121.203 121.223 0.261 0.000 2.043 198 L HA -0.254 4.082 4.340 -0.007 0.000 0.212 198 L C 2.618 179.544 176.870 0.092 0.000 1.075 198 L CA 2.033 57.026 54.840 0.254 0.000 0.752 198 L CB -1.190 40.994 42.059 0.208 0.000 0.891 198 L HN 0.494 nan 8.230 nan 0.000 0.432 199 E N -0.349 119.895 120.200 0.073 0.000 2.110 199 E HA -0.215 4.131 4.350 -0.007 0.000 0.193 199 E C 2.335 178.945 176.600 0.016 0.000 0.988 199 E CA 1.086 57.509 56.400 0.037 0.000 0.804 199 E CB -0.084 29.644 29.700 0.046 0.000 0.745 199 E HN 0.480 nan 8.360 nan 0.000 0.458 200 I N 0.892 121.482 120.570 0.034 0.000 2.179 200 I HA -0.274 3.892 4.170 -0.007 0.000 0.242 200 I C 2.554 178.637 176.117 -0.057 0.000 1.088 200 I CA 1.112 62.422 61.300 0.017 0.000 1.357 200 I CB -0.340 37.692 38.000 0.054 0.000 1.051 200 I HN 0.196 nan 8.210 nan 0.000 0.409 201 A N 0.304 123.048 122.820 -0.126 0.000 1.877 201 A HA -0.276 4.040 4.320 -0.007 0.000 0.216 201 A C 2.234 179.675 177.584 -0.238 0.000 1.186 201 A CA 2.119 53.962 52.037 -0.324 0.000 0.620 201 A CB -0.604 17.905 19.000 -0.817 0.000 0.822 201 A HN 0.392 nan 8.150 nan 0.000 0.443 202 E N -0.234 119.871 120.200 -0.158 0.000 2.077 202 E HA -0.117 4.229 4.350 -0.007 0.000 0.193 202 E C 2.028 178.567 176.600 -0.102 0.000 0.989 202 E CA 1.992 58.327 56.400 -0.108 0.000 0.800 202 E CB -0.658 29.007 29.700 -0.058 0.000 0.746 202 E HN 0.527 nan 8.360 nan 0.000 0.452 203 T N 0.211 114.704 114.554 -0.102 0.000 2.867 203 T HA -0.079 4.267 4.350 -0.007 0.000 0.268 203 T C 1.774 176.384 174.700 -0.150 0.000 1.057 203 T CA 1.216 63.221 62.100 -0.158 0.000 1.136 203 T CB -0.429 68.351 68.868 -0.148 0.000 0.874 203 T HN 0.335 nan 8.240 nan 0.000 0.466 204 A N 1.947 124.714 122.820 -0.088 0.000 1.883 204 A HA -0.173 4.143 4.320 -0.007 0.000 0.217 204 A C 2.220 179.814 177.584 0.017 0.000 1.186 204 A CA 2.137 54.163 52.037 -0.019 0.000 0.624 204 A CB -0.601 18.337 19.000 -0.103 0.000 0.822 204 A HN 0.509 nan 8.150 nan 0.000 0.444 205 K N -0.568 119.790 120.400 -0.070 0.000 2.032 205 K HA -0.191 4.125 4.320 -0.007 0.000 0.209 205 K C 2.361 178.966 176.600 0.008 0.000 1.048 205 K CA 1.621 57.884 56.287 -0.040 0.000 0.927 205 K CB -0.247 32.211 32.500 -0.070 0.000 0.712 205 K HN 0.409 nan 8.250 nan 0.000 0.441 206 R N -0.032 120.443 120.500 -0.041 0.000 2.081 206 R HA -0.115 4.221 4.340 -0.007 0.000 0.235 206 R C 1.956 178.216 176.300 -0.067 0.000 1.131 206 R CA 2.143 58.205 56.100 -0.062 0.000 0.960 206 R CB -0.392 29.843 30.300 -0.109 0.000 0.856 206 R HN 0.297 nan 8.270 nan 0.000 0.436 207 T N 0.513 115.013 114.554 -0.089 0.000 2.708 207 T HA -0.139 4.207 4.350 -0.007 0.000 0.266 207 T C 1.485 176.141 174.700 -0.073 0.000 1.037 207 T CA 1.602 63.630 62.100 -0.118 0.000 1.146 207 T CB -0.327 68.460 68.868 -0.136 0.000 0.865 207 T HN 0.146 nan 8.240 nan 0.000 0.435 208 F N 1.637 121.528 119.950 -0.098 0.000 2.146 208 F HA -0.030 4.492 4.527 -0.009 0.000 0.298 208 F C 2.796 178.552 175.800 -0.074 0.000 1.096 208 F CA 0.932 58.886 58.000 -0.075 0.000 1.275 208 F CB -0.562 38.398 39.000 -0.067 0.000 1.008 208 F HN 0.152 nan 8.300 nan 0.000 0.480 209 Q N 0.042 119.896 119.800 0.091 0.000 2.084 209 Q HA -0.219 4.117 4.340 -0.007 0.000 0.202 209 Q C 1.944 177.933 176.000 -0.019 0.000 0.978 209 Q CA 1.610 57.424 55.803 0.018 0.000 0.844 209 Q CB -0.423 28.316 28.738 0.002 0.000 0.898 209 Q HN 0.526 nan 8.270 nan 0.000 0.426 210 E N 0.359 120.539 120.200 -0.033 0.000 2.401 210 E HA -0.121 4.225 4.350 -0.007 0.000 0.199 210 E C 1.334 177.898 176.600 -0.060 0.000 1.023 210 E CA 0.515 56.887 56.400 -0.046 0.000 0.859 210 E CB 0.203 29.874 29.700 -0.050 0.000 0.780 210 E HN 0.138 nan 8.360 nan 0.000 0.523 211 K N -0.648 119.702 120.400 -0.082 0.000 2.404 211 K HA 0.084 4.400 4.320 -0.007 0.000 0.194 211 K C 0.975 177.532 176.600 -0.072 0.000 1.023 211 K CA 0.658 56.885 56.287 -0.100 0.000 1.094 211 K CB 1.276 33.669 32.500 -0.179 0.000 0.841 211 K HN 0.222 nan 8.250 nan 0.000 0.523 212 G N 1.913 110.682 108.800 -0.051 0.000 2.131 212 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.201 212 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.201 212 G C -0.069 174.805 174.900 -0.042 0.000 1.000 212 G CA -0.383 44.690 45.100 -0.045 0.000 0.680 212 G HN 0.228 nan 8.290 nan 0.000 0.514 213 I N 0.797 121.355 120.570 -0.020 0.000 2.339 213 I HA 0.376 4.542 4.170 -0.007 0.000 0.290 213 I C 0.513 176.611 176.117 -0.032 0.000 0.994 213 I CA -1.155 60.145 61.300 -0.001 0.000 1.191 213 I CB 1.547 39.613 38.000 0.111 0.000 1.343 213 I HN 0.061 nan 8.210 nan 0.000 0.458 214 L N 7.668 128.815 121.223 -0.127 0.000 2.565 214 L HA 0.414 4.750 4.340 -0.007 0.000 0.275 214 L C 0.105 176.833 176.870 -0.237 0.000 1.137 214 L CA 0.617 55.295 54.840 -0.270 0.000 0.915 214 L CB -0.567 41.200 42.059 -0.488 0.000 1.232 214 L HN 0.716 nan 8.230 nan 0.000 0.473 215 A N 3.519 126.293 122.820 -0.076 0.000 2.498 215 A HA 0.916 5.233 4.320 -0.007 0.000 0.298 215 A C 0.074 177.718 177.584 0.100 0.000 1.075 215 A CA -0.040 52.018 52.037 0.035 0.000 0.714 215 A CB 1.209 20.206 19.000 -0.006 0.000 1.299 215 A HN 1.620 nan 8.150 nan 0.000 0.407 216 G N 0.195 109.056 108.800 0.102 0.000 2.707 216 G HA2 0.190 4.146 3.960 -0.007 0.000 0.686 216 G HA3 0.190 4.146 3.960 -0.007 0.000 0.686 216 G C -0.833 174.120 174.900 0.088 0.000 1.315 216 G CA -0.099 45.032 45.100 0.051 0.000 0.832 216 G HN 0.969 nan 8.290 nan 0.000 0.573 217 E N -1.066 119.137 120.200 0.006 0.000 2.392 217 E HA 0.607 4.953 4.350 -0.007 0.000 0.269 217 E C 1.255 177.848 176.600 -0.011 0.000 0.924 217 E CA -0.323 56.055 56.400 -0.037 0.000 0.784 217 E CB 1.780 31.435 29.700 -0.075 0.000 1.292 217 E HN 0.711 nan 8.360 nan 0.000 0.447 218 S N 0.898 116.585 115.700 -0.023 0.000 2.406 218 S HA -0.024 4.442 4.470 -0.007 0.000 0.224 218 S C 1.125 175.719 174.600 -0.011 0.000 1.030 218 S CA 0.131 58.325 58.200 -0.009 0.000 0.958 218 S CB 0.006 63.200 63.200 -0.010 0.000 0.811 218 S HN 0.420 nan 8.310 nan 0.000 0.489 219 R N 2.407 122.890 120.500 -0.029 0.000 2.583 219 R HA 0.051 4.387 4.340 -0.007 0.000 0.274 219 R C -0.701 175.607 176.300 0.012 0.000 0.998 219 R CA 0.403 56.486 56.100 -0.029 0.000 1.081 219 R CB -0.110 30.147 30.300 -0.071 0.000 0.940 219 R HN 0.218 nan 8.270 nan 0.000 0.413 220 T N 5.531 120.098 114.554 0.022 0.000 2.908 220 T HA -0.088 4.258 4.350 -0.007 0.000 0.301 220 T C -0.077 174.694 174.700 0.119 0.000 1.019 220 T CA 0.101 62.240 62.100 0.066 0.000 1.152 220 T CB 0.006 68.902 68.868 0.046 0.000 0.966 220 T HN 0.341 nan 8.240 nan 0.000 0.540 221 F N 3.822 123.766 119.950 -0.009 0.000 2.533 221 F HA 0.249 4.773 4.527 -0.005 0.000 0.378 221 F C 0.688 176.507 175.800 0.031 0.000 1.070 221 F CA -0.560 57.442 58.000 0.004 0.000 1.172 221 F CB 0.077 39.080 39.000 0.006 0.000 1.085 221 F HN 0.404 nan 8.300 nan 0.000 0.552 222 K N 8.909 129.113 120.400 -0.326 0.000 2.624 222 K HA 0.342 4.658 4.320 -0.007 0.000 0.200 222 K C -2.657 173.742 176.600 -0.335 0.000 1.036 222 K CA -2.077 54.046 56.287 -0.274 0.000 1.029 222 K CB 0.713 33.213 32.500 -0.000 0.000 1.317 222 K HN 0.301 nan 8.250 nan 0.000 0.555 223 P HA -0.022 nan 4.420 nan 0.000 0.266 223 P C -1.117 176.094 177.300 -0.148 0.000 1.195 223 P CA 0.446 63.263 63.100 -0.472 0.000 0.768 223 P CB 0.530 31.967 31.700 -0.438 0.000 0.838 224 H N 0.932 119.881 119.070 -0.202 0.000 3.037 224 H HA 0.388 4.940 4.556 -0.007 0.000 0.336 224 H C -1.919 173.352 175.328 -0.094 0.000 1.323 224 H CA -1.120 54.768 56.048 -0.268 0.000 1.159 224 H CB 0.891 30.083 29.762 -0.950 0.000 1.882 224 H HN 0.217 nan 8.280 nan 0.000 0.535 225 L N 2.487 123.725 121.223 0.025 0.000 2.335 225 L HA 0.297 4.633 4.340 -0.007 0.000 0.268 225 L C -0.287 176.660 176.870 0.127 0.000 1.037 225 L CA -0.007 54.784 54.840 -0.082 0.000 0.895 225 L CB 0.706 42.563 42.059 -0.336 0.000 1.266 225 L HN 0.752 nan 8.230 nan 0.000 0.439 226 T N 5.432 120.058 114.554 0.120 0.000 2.902 226 T HA 0.076 4.422 4.350 -0.007 0.000 0.301 226 T C 0.935 175.762 174.700 0.210 0.000 1.012 226 T CA 0.600 62.793 62.100 0.156 0.000 1.151 226 T CB 0.049 68.977 68.868 0.101 0.000 0.946 226 T HN 0.501 nan 8.240 nan 0.000 0.542 227 F N 0.707 120.735 119.950 0.130 0.000 2.724 227 F HA 0.497 5.021 4.527 -0.006 0.000 0.306 227 F C 0.109 175.964 175.800 0.091 0.000 1.100 227 F CA -0.956 57.151 58.000 0.177 0.000 1.255 227 F CB 0.166 39.208 39.000 0.070 0.000 1.072 227 F HN 0.477 nan 8.300 nan 0.000 0.589 228 M N 1.345 120.745 119.600 -0.334 0.000 2.562 228 M HA 0.504 4.980 4.480 -0.007 0.000 0.281 228 M C -2.179 174.009 176.300 -0.187 0.000 1.195 228 M CA -0.800 54.389 55.300 -0.186 0.000 0.888 228 M CB 2.830 35.363 32.600 -0.112 0.000 1.731 228 M HN 0.089 nan 8.290 nan 0.000 0.493 229 K N 2.803 123.156 120.400 -0.080 0.000 2.581 229 K HA 0.427 4.743 4.320 -0.007 0.000 0.249 229 K C -0.705 175.880 176.600 -0.026 0.000 0.966 229 K CA -0.848 55.409 56.287 -0.049 0.000 0.811 229 K CB 2.230 34.718 32.500 -0.020 0.000 1.223 229 K HN 0.914 nan 8.250 nan 0.000 0.438 230 L N 1.316 122.527 121.223 -0.020 0.000 2.191 230 L HA -0.205 4.131 4.340 -0.007 0.000 0.212 230 L C 2.312 179.179 176.870 -0.006 0.000 1.103 230 L CA 1.870 56.705 54.840 -0.007 0.000 0.769 230 L CB -0.505 41.553 42.059 -0.002 0.000 0.908 230 L HN 0.909 nan 8.230 nan 0.000 0.438 231 S N -0.436 115.258 115.700 -0.009 0.000 2.469 231 S HA -0.243 4.223 4.470 -0.007 0.000 0.238 231 S C 1.924 176.517 174.600 -0.011 0.000 0.998 231 S CA 1.105 59.298 58.200 -0.012 0.000 0.957 231 S CB -0.287 62.902 63.200 -0.018 0.000 0.764 231 S HN 0.393 nan 8.310 nan 0.000 0.514 232 K N 1.429 121.823 120.400 -0.010 0.000 2.211 232 K HA 0.153 4.469 4.320 -0.007 0.000 0.203 232 K C 0.576 177.173 176.600 -0.004 0.000 1.050 232 K CA 0.953 57.236 56.287 -0.007 0.000 0.945 232 K CB -0.166 32.331 32.500 -0.005 0.000 0.732 232 K HN 0.469 nan 8.250 nan 0.000 0.451 233 A N 1.542 124.361 122.820 -0.002 0.000 2.938 233 A HA 0.286 4.602 4.320 -0.007 0.000 0.344 233 A C -2.126 175.458 177.584 0.000 0.000 1.142 233 A CA -1.219 50.819 52.037 0.001 0.000 0.841 233 A CB 0.572 19.576 19.000 0.006 0.000 1.083 233 A HN 0.088 nan 8.150 nan 0.000 0.479 234 P HA -0.118 nan 4.420 nan 0.000 0.231 234 P C 1.013 178.312 177.300 -0.001 0.000 1.158 234 P CA 0.782 63.880 63.100 -0.003 0.000 0.763 234 P CB 0.174 31.871 31.700 -0.005 0.000 0.805 235 M N -1.059 118.542 119.600 0.001 0.000 2.506 235 M HA 0.089 4.565 4.480 -0.007 0.000 0.260 235 M C 1.936 178.239 176.300 0.004 0.000 1.104 235 M CA 0.944 56.245 55.300 0.002 0.000 1.112 235 M CB -0.689 31.913 32.600 0.003 0.000 1.401 235 M HN -0.197 nan 8.290 nan 0.000 0.473 236 L N -1.573 119.652 121.223 0.005 0.000 2.056 236 L HA -0.157 4.179 4.340 -0.007 0.000 0.207 236 L C 2.929 179.802 176.870 0.005 0.000 1.078 236 L CA 1.732 56.576 54.840 0.007 0.000 0.749 236 L CB -1.306 40.759 42.059 0.009 0.000 0.901 236 L HN 0.652 nan 8.230 nan 0.000 0.433 237 W N 0.657 121.959 121.300 0.003 0.000 2.317 237 W HA -0.312 4.344 4.660 -0.007 0.000 0.318 237 W C 2.917 179.438 176.519 0.002 0.000 1.227 237 W CA 2.564 59.911 57.345 0.002 0.000 1.269 237 W CB -1.207 28.253 29.460 0.000 0.000 1.155 237 W HN 0.285 nan 8.180 nan 0.000 0.484 238 K N 0.401 120.802 120.400 0.002 0.000 2.209 238 K HA -0.018 4.298 4.320 -0.007 0.000 0.204 238 K C 1.417 178.018 176.600 0.003 0.000 1.048 238 K CA 1.555 57.843 56.287 0.002 0.000 0.940 238 K CB -0.680 31.820 32.500 0.001 0.000 0.729 238 K HN 0.672 nan 8.250 nan 0.000 0.451 239 K N -1.451 118.951 120.400 0.004 0.000 2.627 239 K HA 0.375 4.691 4.320 -0.007 0.000 0.269 239 K C 1.415 178.018 176.600 0.005 0.000 1.029 239 K CA 0.268 56.557 56.287 0.005 0.000 1.026 239 K CB 0.635 33.139 32.500 0.006 0.000 1.350 239 K HN 0.144 nan 8.250 nan 0.000 0.506 240 G N -0.153 108.650 108.800 0.006 0.000 3.155 240 G HA2 0.144 4.100 3.960 -0.007 0.000 0.213 240 G HA3 0.144 4.100 3.960 -0.007 0.000 0.213 240 G C -0.699 174.206 174.900 0.007 0.000 1.196 240 G CA -0.051 45.052 45.100 0.006 0.000 0.846 240 G HN 0.171 nan 8.290 nan 0.000 0.516 241 V N 0.179 120.098 119.914 0.009 0.000 2.340 241 V HA 0.389 4.505 4.120 -0.007 0.000 0.277 241 V C 0.478 176.579 176.094 0.011 0.000 1.017 241 V CA -0.729 61.578 62.300 0.011 0.000 0.820 241 V CB 1.117 32.949 31.823 0.015 0.000 1.028 241 V HN 0.303 nan 8.190 nan 0.000 0.436 242 R N 2.921 123.427 120.500 0.010 0.000 2.508 242 R HA 0.306 4.642 4.340 -0.007 0.000 0.300 242 R C 0.257 176.564 176.300 0.012 0.000 0.970 242 R CA -0.132 55.974 56.100 0.010 0.000 1.102 242 R CB 0.842 31.146 30.300 0.007 0.000 1.246 242 R HN 0.790 nan 8.270 nan 0.000 0.539 243 K N -0.390 120.020 120.400 0.016 0.000 2.607 243 K HA 0.294 4.610 4.320 -0.007 0.000 0.287 243 K C -1.189 175.431 176.600 0.033 0.000 0.996 243 K CA -0.805 55.495 56.287 0.022 0.000 0.876 243 K CB 1.074 33.586 32.500 0.021 0.000 1.496 243 K HN -0.153 nan 8.250 nan 0.000 0.415 244 I N 2.540 123.140 120.570 0.050 0.000 2.379 244 I HA 0.069 4.235 4.170 -0.007 0.000 0.290 244 I C 0.172 176.340 176.117 0.084 0.000 1.063 244 I CA -0.432 60.923 61.300 0.092 0.000 1.351 244 I CB 0.780 38.863 38.000 0.139 0.000 1.410 244 I HN 0.428 nan 8.210 nan 0.000 0.505 245 E N 8.647 128.870 120.200 0.037 0.000 2.406 245 E HA 0.010 4.356 4.350 -0.007 0.000 0.258 245 E C -1.579 174.916 176.600 -0.174 0.000 1.043 245 E CA -1.386 54.992 56.400 -0.037 0.000 0.929 245 E CB 0.486 30.165 29.700 -0.035 0.000 0.969 245 E HN 0.382 nan 8.360 nan 0.000 0.462 246 P HA -0.124 nan 4.420 nan 0.000 0.219 246 P C 1.328 178.182 177.300 -0.744 0.000 1.146 246 P CA 1.104 63.773 63.100 -0.718 0.000 0.808 246 P CB 0.265 31.780 31.700 -0.310 0.000 0.779 247 G N -0.177 108.416 108.800 -0.346 0.000 2.462 247 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.220 247 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.220 247 G C 1.391 176.184 174.900 -0.178 0.000 1.121 247 G CA 0.402 45.372 45.100 -0.218 0.000 0.758 247 G HN 0.263 nan 8.290 nan 0.000 0.559 248 L N -0.540 120.574 121.223 -0.182 0.000 2.201 248 L HA -0.007 4.329 4.340 -0.007 0.000 0.212 248 L C 2.158 179.087 176.870 0.098 0.000 1.105 248 L CA 0.938 55.768 54.840 -0.016 0.000 0.775 248 L CB -0.208 41.893 42.059 0.070 0.000 0.913 248 L HN 0.590 nan 8.230 nan 0.000 0.440 249 Y N -3.602 116.765 120.300 0.111 0.000 2.588 249 Y HA 0.285 4.831 4.550 -0.006 0.000 0.247 249 Y C 1.790 177.792 175.900 0.170 0.000 1.157 249 Y CA -0.787 57.414 58.100 0.169 0.000 1.215 249 Y CB -0.780 37.767 38.460 0.145 0.000 1.245 249 Y HN 0.029 nan 8.280 nan 0.000 0.534 250 E N 1.562 121.772 120.200 0.017 0.000 2.136 250 E HA -0.325 4.021 4.350 -0.007 0.000 0.202 250 E C 1.604 178.228 176.600 0.039 0.000 1.019 250 E CA 2.403 58.810 56.400 0.011 0.000 0.819 250 E CB -0.040 29.619 29.700 -0.068 0.000 0.739 250 E HN 0.737 nan 8.360 nan 0.000 0.458 251 Q N -1.383 118.410 119.800 -0.011 0.000 2.364 251 Q HA -0.124 4.212 4.340 -0.007 0.000 0.207 251 Q C 0.874 176.618 176.000 -0.427 0.000 0.970 251 Q CA 0.827 56.485 55.803 -0.242 0.000 0.888 251 Q CB 0.118 28.628 28.738 -0.380 0.000 0.951 251 Q HN 0.371 nan 8.270 nan 0.000 0.469 252 F N -0.904 119.052 119.950 0.009 0.000 2.661 252 F HA 0.176 4.700 4.527 -0.006 0.000 0.306 252 F C 1.549 177.421 175.800 0.119 0.000 1.094 252 F CA -0.331 57.668 58.000 -0.002 0.000 1.254 252 F CB 0.203 39.198 39.000 -0.008 0.000 1.040 252 F HN -0.000 nan 8.300 nan 0.000 0.562 253 I N -2.342 118.382 120.570 0.257 0.000 2.756 253 I HA -0.082 4.084 4.170 -0.007 0.000 0.262 253 I C 0.590 176.799 176.117 0.153 0.000 1.225 253 I CA 1.331 62.772 61.300 0.234 0.000 1.472 253 I CB -0.208 37.924 38.000 0.219 0.000 1.094 253 I HN -0.080 nan 8.210 nan 0.000 0.454 254 D N -0.383 120.069 120.400 0.086 0.000 2.440 254 D HA 0.093 4.729 4.640 -0.007 0.000 0.216 254 D C 0.008 176.171 176.300 -0.228 0.000 1.150 254 D CA 0.036 54.048 54.000 0.021 0.000 0.832 254 D CB -0.043 40.803 40.800 0.078 0.000 0.992 254 D HN 0.407 nan 8.370 nan 0.000 0.502 255 H N 1.030 119.929 119.070 -0.286 0.000 2.620 255 H HA 0.299 4.851 4.556 -0.007 0.000 0.313 255 H C 0.066 175.109 175.328 -0.476 0.000 1.075 255 H CA -0.534 55.291 56.048 -0.371 0.000 1.397 255 H CB 0.619 30.165 29.762 -0.360 0.000 1.446 255 H HN -0.318 nan 8.280 nan 0.000 0.493 256 R N 4.957 124.983 120.500 -0.791 0.000 2.248 256 R HA 0.092 4.428 4.340 -0.007 0.000 0.337 256 R C -0.388 175.535 176.300 -0.627 0.000 1.085 256 R CA 0.240 56.103 56.100 -0.395 0.000 0.934 256 R CB -0.819 29.437 30.300 -0.074 0.000 1.034 256 R HN 0.712 nan 8.270 nan 0.000 0.465 257 F N 2.244 122.069 119.950 -0.207 0.000 2.234 257 F HA 0.254 4.778 4.527 -0.006 0.000 0.296 257 F C 1.671 177.469 175.800 -0.003 0.000 1.089 257 F CA 1.517 59.485 58.000 -0.053 0.000 1.343 257 F CB 0.169 39.200 39.000 0.053 0.000 1.040 257 F HN 0.773 nan 8.300 nan 0.000 0.498 258 G N -0.328 108.601 108.800 0.217 0.000 2.369 258 G HA2 0.153 4.109 3.960 -0.007 0.000 0.295 258 G HA3 0.153 4.109 3.960 -0.007 0.000 0.295 258 G C -1.696 173.323 174.900 0.199 0.000 1.298 258 G CA -1.136 44.055 45.100 0.152 0.000 0.940 258 G HN 0.035 nan 8.290 nan 0.000 0.536 259 E N -0.216 120.064 120.200 0.133 0.000 2.199 259 E HA 0.540 4.886 4.350 -0.007 0.000 0.269 259 E C -0.973 175.716 176.600 0.148 0.000 0.899 259 E CA -0.802 55.661 56.400 0.106 0.000 0.772 259 E CB 2.659 32.370 29.700 0.018 0.000 1.155 259 E HN 0.434 nan 8.360 nan 0.000 0.408 260 E N 2.736 123.063 120.200 0.211 0.000 2.151 260 E HA 0.306 4.652 4.350 -0.007 0.000 0.275 260 E C -1.217 175.485 176.600 0.170 0.000 0.936 260 E CA -0.504 56.036 56.400 0.233 0.000 0.777 260 E CB 0.869 30.799 29.700 0.383 0.000 1.108 260 E HN 0.416 nan 8.360 nan 0.000 0.401 261 I N 4.441 125.105 120.570 0.156 0.000 2.395 261 I HA 0.129 4.296 4.170 -0.007 0.000 0.289 261 I C 0.018 176.297 176.117 0.269 0.000 1.023 261 I CA -1.065 60.331 61.300 0.159 0.000 1.350 261 I CB 0.841 38.890 38.000 0.083 0.000 1.409 261 I HN 0.498 nan 8.210 nan 0.000 0.507 262 L N 8.769 130.131 121.223 0.231 0.000 2.562 262 L HA -0.072 4.264 4.340 -0.007 0.000 0.271 262 L C 0.161 177.185 176.870 0.257 0.000 1.167 262 L CA 0.860 55.823 54.840 0.204 0.000 0.917 262 L CB -0.431 41.716 42.059 0.146 0.000 1.187 262 L HN 0.611 nan 8.230 nan 0.000 0.482 263 Y N 1.993 122.360 120.300 0.112 0.000 2.423 263 Y HA 0.465 5.012 4.550 -0.006 0.000 0.257 263 Y C 0.431 176.379 175.900 0.080 0.000 1.087 263 Y CA -0.495 57.663 58.100 0.097 0.000 1.258 263 Y CB 0.036 38.539 38.460 0.072 0.000 1.237 263 Y HN 0.589 nan 8.280 nan 0.000 0.517 264 Q N 1.076 120.557 119.800 -0.532 0.000 2.377 264 Q HA 0.624 4.960 4.340 -0.007 0.000 0.279 264 Q C -2.024 173.844 176.000 -0.220 0.000 1.049 264 Q CA -0.776 54.813 55.803 -0.357 0.000 0.825 264 Q CB 2.602 31.041 28.738 -0.499 0.000 1.401 264 Q HN 0.361 nan 8.270 nan 0.000 0.404 265 I N 2.618 123.137 120.570 -0.084 0.000 2.466 265 I HA 0.415 4.582 4.170 -0.007 0.000 0.289 265 I C -1.026 175.083 176.117 -0.012 0.000 1.026 265 I CA -0.860 60.422 61.300 -0.032 0.000 1.078 265 I CB 1.883 39.889 38.000 0.011 0.000 1.249 265 I HN 0.491 nan 8.210 nan 0.000 0.429 266 D N 5.577 125.972 120.400 -0.009 0.000 2.185 266 D HA 0.372 5.009 4.640 -0.007 0.000 0.247 266 D C -0.758 175.493 176.300 -0.082 0.000 1.027 266 D CA -0.469 53.526 54.000 -0.008 0.000 0.861 266 D CB 3.062 43.908 40.800 0.077 0.000 1.202 266 D HN 0.176 nan 8.370 nan 0.000 0.453 267 L N 2.414 123.608 121.223 -0.049 0.000 2.255 267 L HA 0.315 4.651 4.340 -0.007 0.000 0.289 267 L C -1.127 175.684 176.870 -0.098 0.000 1.046 267 L CA -0.351 54.453 54.840 -0.058 0.000 0.816 267 L CB 0.139 42.234 42.059 0.059 0.000 1.197 267 L HN 0.372 nan 8.230 nan 0.000 0.427 268 C N 2.592 121.672 119.300 -0.366 0.000 2.493 268 C HA 0.602 5.058 4.460 -0.007 0.000 0.326 268 C C 0.477 175.225 174.990 -0.403 0.000 1.200 268 C CA -0.793 57.931 59.018 -0.489 0.000 1.739 268 C CB 1.608 28.673 27.740 -1.125 0.000 2.300 268 C HN 0.831 nan 8.230 nan 0.000 0.500 269 S N 1.987 117.489 115.700 -0.329 0.000 2.499 269 S HA 0.248 4.714 4.470 -0.007 0.000 0.275 269 S C 1.011 175.454 174.600 -0.261 0.000 1.257 269 S CA -0.408 57.354 58.200 -0.731 0.000 1.050 269 S CB 0.308 63.198 63.200 -0.517 0.000 0.937 269 S HN 0.696 nan 8.310 nan 0.000 0.490 270 M N 4.362 123.831 119.600 -0.218 0.000 2.254 270 M HA 0.028 4.504 4.480 -0.007 0.000 0.265 270 M C 1.041 177.310 176.300 -0.052 0.000 1.066 270 M CA 1.438 56.704 55.300 -0.057 0.000 1.123 270 M CB -0.138 32.399 32.600 -0.105 0.000 1.388 270 M HN 0.655 nan 8.290 nan 0.000 0.425 271 L N -1.495 119.653 121.223 -0.125 0.000 2.609 271 L HA 0.172 4.509 4.340 -0.007 0.000 0.230 271 L C 0.619 177.441 176.870 -0.081 0.000 1.087 271 L CA -0.123 54.668 54.840 -0.082 0.000 0.874 271 L CB -0.014 41.997 42.059 -0.079 0.000 1.114 271 L HN 0.059 nan 8.230 nan 0.000 0.488 272 K N 1.210 121.531 120.400 -0.133 0.000 2.180 272 K HA 0.187 4.503 4.320 -0.007 0.000 0.251 272 K C 0.060 176.632 176.600 -0.046 0.000 1.014 272 K CA -0.361 55.840 56.287 -0.143 0.000 0.913 272 K CB 0.650 32.933 32.500 -0.362 0.000 1.008 272 K HN -0.067 nan 8.250 nan 0.000 0.490 273 K N 2.026 122.407 120.400 -0.032 0.000 2.436 273 K HA -0.004 4.312 4.320 -0.007 0.000 0.275 273 K C 0.026 176.651 176.600 0.042 0.000 0.999 273 K CA 0.322 56.611 56.287 0.004 0.000 0.980 273 K CB 0.467 32.972 32.500 0.008 0.000 0.919 273 K HN 0.290 nan 8.250 nan 0.000 0.484 274 K N 2.696 123.096 120.400 0.000 0.000 2.276 274 K HA -0.007 4.309 4.320 -0.007 0.000 0.259 274 K C 0.333 176.940 176.600 0.011 0.000 1.001 274 K CA 0.105 56.374 56.287 -0.031 0.000 0.927 274 K CB 0.484 32.903 32.500 -0.135 0.000 0.969 274 K HN 0.514 nan 8.250 nan 0.000 0.490 275 Q N 0.225 120.037 119.800 0.021 0.000 2.474 275 Q HA -0.049 4.287 4.340 -0.007 0.000 0.256 275 Q C 1.408 177.420 176.000 0.020 0.000 1.048 275 Q CA 0.141 55.967 55.803 0.039 0.000 0.922 275 Q CB 0.481 29.260 28.738 0.069 0.000 1.288 275 Q HN 0.731 nan 8.270 nan 0.000 0.484 276 S N 0.826 116.541 115.700 0.024 0.000 2.419 276 S HA -0.201 4.265 4.470 -0.007 0.000 0.235 276 S C 1.210 175.821 174.600 0.017 0.000 1.019 276 S CA 1.475 59.685 58.200 0.016 0.000 0.982 276 S CB -0.314 62.897 63.200 0.018 0.000 0.789 276 S HN 0.808 nan 8.310 nan 0.000 0.490 277 N N 1.683 120.401 118.700 0.029 0.000 2.521 277 N HA 0.158 4.894 4.740 -0.007 0.000 0.188 277 N C 1.264 176.796 175.510 0.037 0.000 1.146 277 N CA 0.917 53.988 53.050 0.036 0.000 0.893 277 N CB -0.625 37.887 38.487 0.041 0.000 0.975 277 N HN 0.663 nan 8.380 nan 0.000 0.451 278 G N -1.247 107.559 108.800 0.009 0.000 2.195 278 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.246 278 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.246 278 G C -0.291 174.553 174.900 -0.092 0.000 0.984 278 G CA 0.246 45.317 45.100 -0.049 0.000 0.633 278 G HN 0.482 nan 8.290 nan 0.000 0.525 279 Y N 1.091 121.302 120.300 -0.149 0.000 2.300 279 Y HA 0.600 5.146 4.550 -0.006 0.000 0.328 279 Y C 0.994 176.762 175.900 -0.220 0.000 1.270 279 Y CA -1.336 56.661 58.100 -0.172 0.000 1.352 279 Y CB 0.265 38.712 38.460 -0.021 0.000 1.286 279 Y HN 0.214 nan 8.280 nan 0.000 0.536 280 Y N 2.523 122.464 120.300 -0.599 0.000 2.511 280 Y HA 0.007 4.552 4.550 -0.007 0.000 0.347 280 Y C 0.937 176.704 175.900 -0.222 0.000 1.257 280 Y CA 0.264 58.123 58.100 -0.402 0.000 1.469 280 Y CB -0.065 38.107 38.460 -0.480 0.000 1.353 280 Y HN 0.501 nan 8.280 nan 0.000 0.617 281 H N 2.220 121.283 119.070 -0.011 0.000 3.004 281 H HA 0.057 4.609 4.556 -0.007 0.000 0.316 281 H C -1.139 174.176 175.328 -0.021 0.000 1.014 281 H CA -0.168 55.876 56.048 -0.005 0.000 1.454 281 H CB 0.305 30.060 29.762 -0.010 0.000 1.472 281 H HN 0.658 nan 8.280 nan 0.000 0.571 282 C N 6.137 125.217 119.300 -0.367 0.000 2.251 282 C HA 0.049 4.505 4.460 -0.007 0.000 0.323 282 C C 1.632 176.497 174.990 -0.209 0.000 1.241 282 C CA -0.679 58.239 59.018 -0.168 0.000 1.601 282 C CB 0.356 28.084 27.740 -0.020 0.000 2.251 282 C HN 0.912 nan 8.230 nan 0.000 0.488 283 E N 2.328 122.531 120.200 0.006 0.000 2.051 283 E HA -0.017 4.329 4.350 -0.007 0.000 0.189 283 E C 0.857 177.474 176.600 0.027 0.000 0.979 283 E CA 1.109 57.556 56.400 0.078 0.000 0.803 283 E CB 0.316 30.133 29.700 0.194 0.000 0.761 283 E HN 0.834 nan 8.360 nan 0.000 0.451 284 S N -2.368 113.347 115.700 0.026 0.000 2.643 284 S HA 0.780 5.246 4.470 -0.007 0.000 0.270 284 S C -0.818 173.797 174.600 0.024 0.000 1.166 284 S CA -0.885 57.329 58.200 0.022 0.000 0.815 284 S CB 1.848 65.064 63.200 0.027 0.000 1.139 284 S HN -0.045 nan 8.310 nan 0.000 0.472 285 S N 0.390 116.105 115.700 0.024 0.000 2.556 285 S HA 0.751 5.217 4.470 -0.007 0.000 0.271 285 S C -0.927 173.689 174.600 0.027 0.000 1.135 285 S CA -0.869 57.345 58.200 0.024 0.000 0.858 285 S CB 1.186 64.398 63.200 0.021 0.000 1.114 285 S HN 1.065 nan 8.310 nan 0.000 0.468 286 I N -1.323 119.263 120.570 0.027 0.000 2.785 286 I HA 0.832 4.998 4.170 -0.007 0.000 0.302 286 I C -0.991 175.143 176.117 0.029 0.000 1.069 286 I CA -1.263 60.056 61.300 0.032 0.000 1.045 286 I CB 1.594 39.620 38.000 0.043 0.000 1.236 286 I HN 0.295 nan 8.210 nan 0.000 0.429 287 V N 5.067 125.008 119.914 0.044 0.000 2.567 287 V HA 0.440 4.556 4.120 -0.007 0.000 0.289 287 V C 0.229 176.362 176.094 0.066 0.000 1.049 287 V CA -0.452 61.887 62.300 0.065 0.000 0.969 287 V CB 1.426 33.299 31.823 0.083 0.000 0.995 287 V HN 0.427 nan 8.190 nan 0.000 0.471 288 I N 2.802 123.424 120.570 0.086 0.000 2.530 288 I HA 0.589 4.755 4.170 -0.007 0.000 0.297 288 I C 1.045 177.258 176.117 0.160 0.000 1.011 288 I CA -0.100 61.258 61.300 0.096 0.000 1.107 288 I CB 0.976 39.024 38.000 0.080 0.000 1.285 288 I HN 0.858 nan 8.210 nan 0.000 0.436 289 G N 4.166 113.038 108.800 0.119 0.000 2.136 289 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.242 289 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.242 289 G C 0.062 175.149 174.900 0.311 0.000 0.989 289 G CA -0.128 45.090 45.100 0.198 0.000 0.682 289 G HN 0.655 nan 8.290 nan 0.000 0.522 290 E N -0.621 119.678 120.200 0.164 0.000 2.336 290 E HA 0.467 4.813 4.350 -0.007 0.000 0.267 290 E C -0.007 176.642 176.600 0.081 0.000 0.906 290 E CA -1.048 55.435 56.400 0.139 0.000 0.781 290 E CB 1.590 31.357 29.700 0.112 0.000 1.261 290 E HN 0.166 nan 8.360 nan 0.000 0.436 291 K N 1.225 121.667 120.400 0.071 0.000 2.485 291 K HA 0.004 4.320 4.320 -0.007 0.000 0.277 291 K C -0.630 175.991 176.600 0.035 0.000 0.990 291 K CA 0.432 56.745 56.287 0.044 0.000 0.994 291 K CB 0.432 32.956 32.500 0.040 0.000 0.906 291 K HN 0.293 nan 8.250 nan 0.000 0.488 292 D N 0.000 120.414 120.400 0.023 0.000 6.856 292 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 292 D CA 0.000 54.011 54.000 0.019 0.000 0.868 292 D CB 0.000 40.807 40.800 0.011 0.000 0.688 292 D HN 0.000 nan 8.370 nan 0.000 0.683