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 1g4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSY 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.670 174.700 -0.050 0.000 1.109 1 T CA 0.000 62.085 62.100 -0.026 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 T N 2.481 116.983 114.554 -0.087 0.000 4.206 2 T HA 0.342 4.692 4.350 0.000 0.000 0.333 2 T C -1.311 173.315 174.700 -0.124 0.000 0.757 2 T CA -0.692 61.348 62.100 -0.099 0.000 0.935 2 T CB 0.622 69.437 68.868 -0.088 0.000 1.233 2 T HN 0.203 nan 8.240 nan 0.000 0.454 3 I N 2.375 122.879 120.570 -0.110 0.000 2.822 3 I HA 0.862 5.032 4.170 0.000 0.000 0.312 3 I C -0.014 176.054 176.117 -0.082 0.000 1.011 3 I CA -1.236 59.999 61.300 -0.107 0.000 1.105 3 I CB 1.878 39.824 38.000 -0.090 0.000 1.291 3 I HN 0.449 nan 8.210 nan 0.000 0.474 4 V N 2.618 122.490 119.914 -0.070 0.000 2.781 4 V HA 0.412 4.532 4.120 0.000 0.000 0.289 4 V C -0.970 175.107 176.094 -0.029 0.000 1.275 4 V CA 0.011 62.283 62.300 -0.047 0.000 0.936 4 V CB 1.804 33.596 31.823 -0.052 0.000 1.074 4 V HN 0.937 nan 8.190 nan 0.000 0.444 5 S N 4.314 120.007 115.700 -0.011 0.000 2.726 5 S HA 0.991 5.461 4.470 0.000 0.000 0.308 5 S C -1.073 173.534 174.600 0.013 0.000 1.115 5 S CA 0.095 58.299 58.200 0.006 0.000 0.965 5 S CB 1.927 65.138 63.200 0.019 0.000 1.145 5 S HN 2.130 nan 8.310 nan 0.000 0.532 6 V N 3.183 123.111 119.914 0.025 0.000 2.915 6 V HA 0.444 4.564 4.120 0.000 0.000 0.282 6 V C -0.142 175.974 176.094 0.035 0.000 1.445 6 V CA -0.607 61.708 62.300 0.026 0.000 0.953 6 V CB 1.819 33.652 31.823 0.017 0.000 1.140 6 V HN 0.971 nan 8.190 nan 0.000 0.440 7 R N 2.868 123.391 120.500 0.040 0.000 2.104 7 R HA 0.361 4.701 4.340 0.000 0.000 0.208 7 R C 0.106 176.402 176.300 -0.006 0.000 1.168 7 R CA 0.552 56.680 56.100 0.046 0.000 0.950 7 R CB -0.337 30.006 30.300 0.072 0.000 0.778 7 R HN 0.824 nan 8.270 nan 0.000 0.482 8 R N 1.905 122.395 120.500 -0.016 0.000 1.602 8 R HA -0.138 4.202 4.340 0.000 0.000 0.389 8 R C -0.775 175.437 176.300 -0.147 0.000 1.286 8 R CA 0.298 56.367 56.100 -0.052 0.000 1.170 8 R CB -1.481 28.802 30.300 -0.029 0.000 3.387 8 R HN 0.725 nan 8.270 nan 0.000 0.484 9 N N 1.020 119.631 118.700 -0.148 0.000 2.678 9 N HA -0.274 4.466 4.740 0.000 0.000 0.268 9 N C 1.128 176.321 175.510 -0.528 0.000 1.010 9 N CA 2.343 55.252 53.050 -0.235 0.000 0.784 9 N CB -1.058 37.321 38.487 -0.179 0.000 0.905 9 N HN 1.039 nan 8.380 nan 0.000 0.552 10 G N -1.028 107.501 108.800 -0.452 0.000 2.320 10 G HA2 -0.332 3.628 3.960 0.000 0.000 0.242 10 G HA3 -0.332 3.628 3.960 0.000 0.000 0.242 10 G C -0.042 174.009 174.900 -1.415 0.000 1.033 10 G CA 0.734 45.364 45.100 -0.783 0.000 0.620 10 G HN 0.753 nan 8.290 nan 0.000 0.517 11 H N -0.551 118.168 119.070 -0.585 0.000 2.595 11 H HA 0.786 5.342 4.556 0.000 0.000 0.346 11 H C -0.150 175.036 175.328 -0.236 0.000 1.181 11 H CA -0.279 55.480 56.048 -0.482 0.000 1.242 11 H CB 1.717 31.333 29.762 -0.242 0.000 1.652 11 H HN 0.693 nan 8.280 nan 0.000 0.548 12 V N 1.440 121.375 119.914 0.036 0.000 2.668 12 V HA 0.509 4.629 4.120 0.000 0.000 0.304 12 V C -1.336 174.803 176.094 0.075 0.000 1.071 12 V CA -0.581 61.775 62.300 0.094 0.000 0.894 12 V CB 1.645 33.586 31.823 0.196 0.000 1.008 12 V HN 0.563 nan 8.190 nan 0.000 0.425 13 V N 7.682 127.629 119.914 0.054 0.000 2.789 13 V HA 0.750 4.870 4.120 0.000 0.000 0.311 13 V C -1.274 174.835 176.094 0.026 0.000 1.073 13 V CA -0.528 61.793 62.300 0.036 0.000 0.921 13 V CB 2.072 33.907 31.823 0.021 0.000 1.009 13 V HN 0.879 nan 8.190 nan 0.000 0.426 14 I N 6.056 126.638 120.570 0.020 0.000 2.389 14 I HA 0.845 5.016 4.170 0.000 0.000 0.288 14 I C 0.299 176.402 176.117 -0.022 0.000 0.999 14 I CA -0.075 61.228 61.300 0.006 0.000 1.129 14 I CB 1.548 39.563 38.000 0.026 0.000 1.288 14 I HN 0.849 nan 8.210 nan 0.000 0.444 15 A N 4.043 126.832 122.820 -0.052 0.000 2.401 15 A HA 0.996 5.316 4.320 0.000 0.000 0.310 15 A C -0.276 177.215 177.584 -0.156 0.000 1.075 15 A CA -0.421 51.557 52.037 -0.098 0.000 0.746 15 A CB 1.575 20.523 19.000 -0.087 0.000 1.277 15 A HN 0.809 nan 8.150 nan 0.000 0.425 16 G N 0.457 109.130 108.800 -0.211 0.000 2.690 16 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 16 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 16 G C -0.968 173.759 174.900 -0.289 0.000 1.403 16 G CA -0.185 44.773 45.100 -0.237 0.000 0.864 16 G HN 0.822 nan 8.290 nan 0.000 0.480 17 D N -1.242 119.022 120.400 -0.225 0.000 2.446 17 D HA 0.542 5.182 4.640 0.000 0.000 0.288 17 D C 0.799 177.125 176.300 0.043 0.000 1.195 17 D CA 0.109 54.026 54.000 -0.139 0.000 1.095 17 D CB 1.158 41.904 40.800 -0.089 0.000 1.153 17 D HN 0.931 nan 8.370 nan 0.000 0.568 18 G N -1.155 107.766 108.800 0.202 0.000 4.956 18 G HA2 0.015 3.975 3.960 0.000 0.000 0.263 18 G HA3 0.015 3.975 3.960 0.000 0.000 0.263 18 G C -0.265 174.704 174.900 0.116 0.000 0.958 18 G CA -0.363 44.887 45.100 0.251 0.000 0.749 18 G HN 0.430 nan 8.290 nan 0.000 0.356 19 Q N 1.605 121.457 119.800 0.087 0.000 2.389 19 Q HA 0.620 4.960 4.340 0.000 0.000 0.244 19 Q C 0.159 176.190 176.000 0.051 0.000 1.056 19 Q CA -0.397 55.439 55.803 0.055 0.000 0.908 19 Q CB 0.741 29.515 28.738 0.061 0.000 1.273 19 Q HN 0.268 nan 8.270 nan 0.000 0.471 20 A N 3.570 126.412 122.820 0.036 0.000 2.363 20 A HA 0.506 4.826 4.320 0.000 0.000 0.270 20 A C -0.216 177.391 177.584 0.038 0.000 1.121 20 A CA -0.129 51.935 52.037 0.045 0.000 0.800 20 A CB 1.221 20.241 19.000 0.033 0.000 1.052 20 A HN 0.638 nan 8.150 nan 0.000 0.493 21 T N 2.557 117.147 114.554 0.059 0.000 3.172 21 T HA 0.481 4.831 4.350 0.000 0.000 0.320 21 T C -0.301 174.438 174.700 0.065 0.000 1.085 21 T CA -0.487 61.640 62.100 0.045 0.000 1.052 21 T CB 0.471 69.353 68.868 0.022 0.000 1.107 21 T HN 0.630 nan 8.240 nan 0.000 0.458 22 L N 4.117 125.362 121.223 0.037 0.000 2.721 22 L HA 0.806 5.146 4.340 0.000 0.000 0.154 22 L C 1.585 178.485 176.870 0.050 0.000 1.831 22 L CA 0.016 54.883 54.840 0.045 0.000 2.816 22 L CB 0.107 42.182 42.059 0.027 0.000 3.008 22 L HN 0.841 nan 8.230 nan 0.000 0.696 23 G N 0.345 109.167 108.800 0.036 0.000 2.852 23 G HA2 0.105 4.065 3.960 0.000 0.000 0.280 23 G HA3 0.105 4.065 3.960 0.000 0.000 0.280 23 G C 0.038 174.945 174.900 0.011 0.000 0.731 23 G CA 0.568 45.690 45.100 0.037 0.000 2.037 23 G HN 0.821 nan 8.290 nan 0.000 0.560 24 N N -0.538 118.156 118.700 -0.010 0.000 2.800 24 N HA -0.192 4.548 4.740 0.000 0.000 0.250 24 N C 0.245 175.715 175.510 -0.068 0.000 1.078 24 N CA 1.024 54.029 53.050 -0.074 0.000 0.804 24 N CB -1.251 37.211 38.487 -0.041 0.000 1.135 24 N HN 0.476 nan 8.380 nan 0.000 0.565 25 T N 0.189 114.718 114.554 -0.042 0.000 2.940 25 T HA 0.582 4.933 4.350 0.000 0.000 0.288 25 T C 0.084 174.764 174.700 -0.034 0.000 1.033 25 T CA -0.559 61.522 62.100 -0.032 0.000 1.033 25 T CB 2.604 71.465 68.868 -0.013 0.000 1.079 25 T HN -0.062 nan 8.240 nan 0.000 0.496 26 V N 3.544 123.439 119.914 -0.030 0.000 2.284 26 V HA 0.252 4.372 4.120 0.000 0.000 0.274 26 V C 1.003 177.086 176.094 -0.018 0.000 1.023 26 V CA -0.456 61.828 62.300 -0.026 0.000 0.808 26 V CB 0.437 32.241 31.823 -0.032 0.000 1.035 26 V HN 0.890 nan 8.190 nan 0.000 0.445 27 M N 2.191 121.787 119.600 -0.008 0.000 4.528 27 M HA -0.061 4.419 4.480 0.000 0.000 0.325 27 M C 1.318 177.606 176.300 -0.021 0.000 1.096 27 M CA 1.780 57.075 55.300 -0.008 0.000 1.056 27 M CB 0.006 32.608 32.600 0.003 0.000 1.059 27 M HN 0.534 nan 8.290 nan 0.000 0.755 28 K N -0.620 119.767 120.400 -0.022 0.000 2.098 28 K HA 0.259 4.579 4.320 0.000 0.000 0.244 28 K C 0.180 176.740 176.600 -0.067 0.000 1.014 28 K CA 0.213 56.471 56.287 -0.048 0.000 0.917 28 K CB 1.000 33.474 32.500 -0.044 0.000 1.072 28 K HN 0.540 nan 8.250 nan 0.000 0.477 29 G N 0.763 109.484 108.800 -0.132 0.000 3.839 29 G HA2 0.063 4.023 3.960 0.000 0.000 0.286 29 G HA3 0.063 4.023 3.960 0.000 0.000 0.286 29 G C -0.394 174.244 174.900 -0.436 0.000 1.005 29 G CA -0.346 44.647 45.100 -0.178 0.000 0.824 29 G HN 0.801 nan 8.290 nan 0.000 0.489 30 N N -0.909 117.534 118.700 -0.429 0.000 2.390 30 N HA 0.202 4.942 4.740 0.000 0.000 0.259 30 N C -0.369 175.103 175.510 -0.064 0.000 1.395 30 N CA -0.444 52.178 53.050 -0.714 0.000 0.852 30 N CB 1.159 39.233 38.487 -0.689 0.000 1.371 30 N HN -0.078 nan 8.380 nan 0.000 0.491 31 V N 0.912 120.842 119.914 0.027 0.000 2.540 31 V HA -0.008 4.112 4.120 0.000 0.000 0.297 31 V C 0.836 177.022 176.094 0.152 0.000 1.024 31 V CA 0.035 62.390 62.300 0.092 0.000 1.105 31 V CB 0.567 32.434 31.823 0.073 0.000 0.938 31 V HN 0.329 nan 8.190 nan 0.000 0.482 32 K N 4.827 125.316 120.400 0.147 0.000 2.502 32 K HA 0.156 4.476 4.320 0.000 0.000 0.244 32 K C 1.221 177.769 176.600 -0.087 0.000 1.249 32 K CA -0.321 56.028 56.287 0.102 0.000 1.193 32 K CB 0.093 32.678 32.500 0.142 0.000 1.674 32 K HN 0.480 nan 8.250 nan 0.000 0.302 33 K N -0.349 119.884 120.400 -0.279 0.000 2.228 33 K HA -0.131 4.189 4.320 0.000 0.000 0.205 33 K C 1.020 176.932 176.600 -1.147 0.000 1.045 33 K CA 0.994 56.774 56.287 -0.844 0.000 0.931 33 K CB -0.568 31.647 32.500 -0.475 0.000 0.727 33 K HN 0.343 nan 8.250 nan 0.000 0.458 34 V N -1.479 118.161 119.914 -0.457 0.000 2.495 34 V HA 0.493 4.613 4.120 0.000 0.000 0.298 34 V C 0.264 176.388 176.094 0.050 0.000 1.031 34 V CA -1.007 61.170 62.300 -0.204 0.000 0.871 34 V CB 2.205 33.962 31.823 -0.111 0.000 0.988 34 V HN 0.055 nan 8.190 nan 0.000 0.432 35 R N 3.343 124.011 120.500 0.281 0.000 3.096 35 R HA 0.782 5.122 4.340 0.000 0.000 0.138 35 R C -0.843 175.621 176.300 0.274 0.000 1.088 35 R CA -0.939 55.365 56.100 0.341 0.000 0.652 35 R CB 1.036 31.659 30.300 0.538 0.000 1.179 35 R HN 0.910 nan 8.270 nan 0.000 0.404 36 R N 0.348 121.010 120.500 0.269 0.000 3.737 36 R HA 0.314 4.654 4.340 0.000 0.000 0.240 36 R C -1.582 174.795 176.300 0.128 0.000 1.044 36 R CA -0.627 55.564 56.100 0.152 0.000 1.164 36 R CB 0.315 30.687 30.300 0.120 0.000 1.244 36 R HN 0.359 nan 8.270 nan 0.000 0.537 37 L N -1.083 120.187 121.223 0.078 0.000 2.357 37 L HA 0.706 5.046 4.340 0.000 0.000 0.244 37 L C -0.483 176.497 176.870 0.183 0.000 1.115 37 L CA -1.504 53.402 54.840 0.109 0.000 0.919 37 L CB -0.128 41.966 42.059 0.058 0.000 1.532 37 L HN 0.576 nan 8.230 nan 0.000 0.416 38 Y N 2.074 122.391 120.300 0.028 0.000 2.602 38 Y HA -0.287 4.263 4.550 0.000 0.000 0.062 38 Y C 1.046 176.964 175.900 0.029 0.000 1.773 38 Y CA 1.154 59.270 58.100 0.028 0.000 1.344 38 Y CB -0.979 37.500 38.460 0.032 0.000 1.990 38 Y HN 0.880 nan 8.280 nan 0.000 0.270 39 N N 1.456 120.030 118.700 -0.209 0.000 2.758 39 N HA -0.372 4.368 4.740 0.000 0.000 0.245 39 N C 0.584 176.062 175.510 -0.054 0.000 1.059 39 N CA 1.043 53.973 53.050 -0.199 0.000 0.900 39 N CB -0.492 37.810 38.487 -0.308 0.000 1.145 39 N HN 0.874 nan 8.380 nan 0.000 0.590 40 D N -0.929 119.481 120.400 0.017 0.000 2.758 40 D HA -0.205 4.435 4.640 0.000 0.000 0.191 40 D C 0.373 176.704 176.300 0.051 0.000 1.036 40 D CA 1.946 55.976 54.000 0.050 0.000 1.030 40 D CB -0.708 40.115 40.800 0.038 0.000 1.109 40 D HN 0.376 nan 8.370 nan 0.000 0.430 41 K N -0.007 120.413 120.400 0.033 0.000 2.417 41 K HA 0.264 4.584 4.320 0.000 0.000 0.196 41 K C 1.123 177.768 176.600 0.074 0.000 1.023 41 K CA 0.169 56.484 56.287 0.047 0.000 1.122 41 K CB 0.494 33.009 32.500 0.025 0.000 0.850 41 K HN 0.239 nan 8.250 nan 0.000 0.521 42 V N 2.598 122.572 119.914 0.099 0.000 3.337 42 V HA 0.025 4.145 4.120 0.000 0.000 0.343 42 V C 0.330 176.472 176.094 0.080 0.000 1.302 42 V CA -0.329 62.045 62.300 0.122 0.000 1.268 42 V CB -0.992 30.950 31.823 0.199 0.000 1.185 42 V HN 0.197 nan 8.190 nan 0.000 0.447 43 I N 2.152 122.769 120.570 0.079 0.000 2.791 43 I HA -0.239 3.931 4.170 0.000 0.000 0.145 43 I C 1.036 177.196 176.117 0.072 0.000 0.898 43 I CA 1.071 62.417 61.300 0.077 0.000 2.738 43 I CB -1.958 36.088 38.000 0.077 0.000 0.608 43 I HN 0.369 nan 8.210 nan 0.000 0.354 44 A N 4.919 127.787 122.820 0.080 0.000 2.274 44 A HA 0.911 5.231 4.320 0.000 0.000 0.297 44 A C 0.786 178.535 177.584 0.276 0.000 1.191 44 A CA 0.144 52.245 52.037 0.108 0.000 0.889 44 A CB 1.197 20.113 19.000 -0.141 0.000 1.294 44 A HN 1.211 nan 8.150 nan 0.000 0.506 45 G N -0.354 108.745 108.800 0.499 0.000 2.902 45 G HA2 0.492 4.452 3.960 0.000 0.000 0.293 45 G HA3 0.492 4.452 3.960 0.000 0.000 0.293 45 G C -0.440 174.579 174.900 0.199 0.000 3.296 45 G CA -0.254 45.006 45.100 0.267 0.000 0.614 45 G HN 1.199 nan 8.290 nan 0.000 0.354 46 F N 1.177 121.093 119.950 -0.056 0.000 2.408 46 F HA 0.730 5.257 4.527 0.000 0.000 0.303 46 F C 0.744 176.453 175.800 -0.153 0.000 1.268 46 F CA -0.446 57.361 58.000 -0.321 0.000 1.218 46 F CB 1.319 39.721 39.000 -0.997 0.000 1.283 46 F HN 0.555 nan 8.300 nan 0.000 0.545 47 A N 0.548 123.366 122.820 -0.003 0.000 2.709 47 A HA 0.664 4.984 4.320 0.000 0.000 0.241 47 A C 0.033 177.663 177.584 0.077 0.000 0.879 47 A CA 0.144 52.134 52.037 -0.078 0.000 1.120 47 A CB -0.542 18.418 19.000 -0.067 0.000 1.226 47 A HN 1.310 nan 8.150 nan 0.000 0.468 48 G N -1.002 107.967 108.800 0.282 0.000 3.058 48 G HA2 0.540 4.500 3.960 0.000 0.000 0.282 48 G HA3 0.540 4.500 3.960 0.000 0.000 0.282 48 G C 0.324 175.359 174.900 0.225 0.000 1.248 48 G CA -0.011 45.206 45.100 0.195 0.000 0.822 48 G HN 0.998 nan 8.290 nan 0.000 0.579 49 G N 0.238 109.102 108.800 0.107 0.000 2.101 49 G HA2 0.309 4.269 3.960 0.000 0.000 0.262 49 G HA3 0.309 4.269 3.960 0.000 0.000 0.262 49 G C 1.228 176.131 174.900 0.006 0.000 1.041 49 G CA 0.965 46.101 45.100 0.061 0.000 1.002 49 G HN 0.723 nan 8.290 nan 0.000 0.403 50 T N 2.794 117.398 114.554 0.082 0.000 2.684 50 T HA -0.402 3.948 4.350 0.000 0.000 0.259 50 T C 2.399 176.958 174.700 -0.235 0.000 1.086 50 T CA 2.736 64.858 62.100 0.036 0.000 1.155 50 T CB -0.158 68.740 68.868 0.051 0.000 0.848 50 T HN 0.922 nan 8.240 nan 0.000 0.464 51 A N -0.411 122.328 122.820 -0.135 0.000 2.324 51 A HA 0.252 4.572 4.320 0.000 0.000 0.220 51 A C 1.802 179.371 177.584 -0.026 0.000 1.209 51 A CA 0.518 52.504 52.037 -0.086 0.000 0.918 51 A CB 0.138 19.112 19.000 -0.043 0.000 0.959 51 A HN 0.337 nan 8.150 nan 0.000 0.507 52 D N 0.630 120.989 120.400 -0.069 0.000 2.224 52 D HA 0.026 4.666 4.640 0.000 0.000 0.205 52 D C 1.905 178.143 176.300 -0.103 0.000 0.965 52 D CA 1.310 55.277 54.000 -0.055 0.000 0.852 52 D CB 0.069 40.857 40.800 -0.020 0.000 0.947 52 D HN 0.348 nan 8.370 nan 0.000 0.494 53 A N -0.536 122.153 122.820 -0.219 0.000 1.970 53 A HA -0.057 4.263 4.320 0.000 0.000 0.216 53 A C 1.993 179.376 177.584 -0.335 0.000 1.170 53 A CA 0.491 52.323 52.037 -0.342 0.000 0.645 53 A CB -0.851 17.728 19.000 -0.702 0.000 0.816 53 A HN 0.313 nan 8.150 nan 0.000 0.447 54 F N 1.763 121.436 119.950 -0.461 0.000 2.186 54 F HA -0.071 4.456 4.527 0.000 0.000 0.299 54 F C 1.546 177.304 175.800 -0.069 0.000 1.090 54 F CA 1.877 59.742 58.000 -0.225 0.000 1.307 54 F CB -0.478 38.388 39.000 -0.222 0.000 1.019 54 F HN 0.128 nan 8.300 nan 0.000 0.489 55 T N 1.604 116.069 114.554 -0.149 0.000 3.509 55 T HA 0.140 4.490 4.350 0.000 0.000 0.250 55 T C 1.131 175.705 174.700 -0.210 0.000 1.076 55 T CA 0.658 62.637 62.100 -0.201 0.000 0.966 55 T CB -0.404 68.399 68.868 -0.108 0.000 1.046 55 T HN 0.309 nan 8.240 nan 0.000 0.591 56 L N -2.445 118.676 121.223 -0.170 0.000 3.188 56 L HA 0.260 4.600 4.340 0.000 0.000 0.327 56 L C 1.334 178.256 176.870 0.088 0.000 1.009 56 L CA -0.010 54.788 54.840 -0.071 0.000 1.373 56 L CB -0.082 41.948 42.059 -0.048 0.000 2.331 56 L HN 0.101 nan 8.230 nan 0.000 0.594 57 F N 1.753 121.604 119.950 -0.165 0.000 2.134 57 F HA -0.132 4.395 4.527 0.000 0.000 0.299 57 F C 2.429 178.176 175.800 -0.088 0.000 1.097 57 F CA 2.016 59.961 58.000 -0.091 0.000 1.264 57 F CB 0.090 39.048 39.000 -0.069 0.000 1.001 57 F HN 0.053 nan 8.300 nan 0.000 0.479 58 E N -0.580 119.515 120.200 -0.176 0.000 2.216 58 E HA -0.149 4.201 4.350 0.000 0.000 0.192 58 E C 2.119 178.638 176.600 -0.135 0.000 0.988 58 E CA 0.344 56.616 56.400 -0.213 0.000 0.834 58 E CB -0.118 29.304 29.700 -0.464 0.000 0.772 58 E HN 0.235 nan 8.360 nan 0.000 0.479 59 L N 0.359 121.506 121.223 -0.127 0.000 2.056 59 L HA -0.096 4.244 4.340 0.000 0.000 0.207 59 L C 1.923 178.774 176.870 -0.033 0.000 1.078 59 L CA 1.520 56.307 54.840 -0.089 0.000 0.749 59 L CB -0.747 41.254 42.059 -0.096 0.000 0.901 59 L HN 0.145 nan 8.230 nan 0.000 0.433 60 F N 0.687 120.571 119.950 -0.110 0.000 2.161 60 F HA -0.250 4.277 4.527 0.000 0.000 0.300 60 F C 2.431 178.137 175.800 -0.156 0.000 1.089 60 F CA 1.880 59.824 58.000 -0.094 0.000 1.282 60 F CB -0.097 38.855 39.000 -0.080 0.000 1.010 60 F HN 0.342 nan 8.300 nan 0.000 0.485 61 E N 0.754 120.958 120.200 0.007 0.000 2.077 61 E HA -0.246 4.104 4.350 0.000 0.000 0.193 61 E C 2.351 178.807 176.600 -0.240 0.000 0.989 61 E CA 1.518 57.840 56.400 -0.131 0.000 0.800 61 E CB -0.527 29.141 29.700 -0.053 0.000 0.746 61 E HN 0.384 nan 8.360 nan 0.000 0.452 62 R N -0.296 120.103 120.500 -0.168 0.000 2.159 62 R HA -0.177 4.163 4.340 0.000 0.000 0.237 62 R C 1.796 177.965 176.300 -0.220 0.000 1.131 62 R CA 1.682 57.684 56.100 -0.163 0.000 0.982 62 R CB -0.048 30.179 30.300 -0.121 0.000 0.868 62 R HN 0.006 nan 8.270 nan 0.000 0.453 63 K N 0.283 120.519 120.400 -0.273 0.000 2.128 63 K HA 0.045 4.365 4.320 0.000 0.000 0.202 63 K C 1.855 178.249 176.600 -0.344 0.000 1.050 63 K CA 0.780 56.898 56.287 -0.281 0.000 0.966 63 K CB -0.083 32.242 32.500 -0.292 0.000 0.759 63 K HN 0.119 nan 8.250 nan 0.000 0.454 64 L N 1.081 121.990 121.223 -0.522 0.000 2.191 64 L HA -0.157 4.183 4.340 0.000 0.000 0.212 64 L C 1.837 178.169 176.870 -0.898 0.000 1.103 64 L CA 1.319 55.747 54.840 -0.687 0.000 0.769 64 L CB -0.377 41.151 42.059 -0.885 0.000 0.908 64 L HN 0.310 nan 8.230 nan 0.000 0.438 65 E N 0.027 119.791 120.200 -0.727 0.000 2.267 65 E HA -0.267 4.083 4.350 0.000 0.000 0.197 65 E C 1.923 178.485 176.600 -0.064 0.000 0.998 65 E CA 1.727 57.952 56.400 -0.292 0.000 0.830 65 E CB -0.068 29.556 29.700 -0.127 0.000 0.751 65 E HN 0.606 nan 8.360 nan 0.000 0.491 66 M N -2.086 117.393 119.600 -0.202 0.000 2.925 66 M HA 0.155 4.635 4.480 0.000 0.000 0.249 66 M C 1.503 177.723 176.300 -0.133 0.000 1.439 66 M CA 1.206 56.395 55.300 -0.185 0.000 1.217 66 M CB -0.217 32.196 32.600 -0.312 0.000 1.245 66 M HN -0.140 nan 8.290 nan 0.000 0.552 67 H N 1.783 120.837 119.070 -0.026 0.000 2.541 67 H HA 0.044 4.600 4.556 0.000 0.000 0.289 67 H C -0.024 175.419 175.328 0.191 0.000 1.054 67 H CA 1.377 57.450 56.048 0.042 0.000 1.250 67 H CB -0.574 29.183 29.762 -0.007 0.000 1.369 67 H HN 0.678 nan 8.280 nan 0.000 0.578 68 Q N -1.057 118.885 119.800 0.236 0.000 2.456 68 Q HA -0.200 4.140 4.340 0.000 0.000 0.325 68 Q C 0.967 177.091 176.000 0.206 0.000 1.453 68 Q CA 0.367 56.313 55.803 0.238 0.000 0.848 68 Q CB -1.540 27.294 28.738 0.161 0.000 1.123 68 Q HN 0.792 nan 8.270 nan 0.000 0.374 69 G N -0.592 108.377 108.800 0.280 0.000 2.217 69 G HA2 -0.316 3.644 3.960 0.000 0.000 0.246 69 G HA3 -0.316 3.644 3.960 0.000 0.000 0.246 69 G C -0.081 174.859 174.900 0.066 0.000 0.990 69 G CA 0.073 45.276 45.100 0.172 0.000 0.627 69 G HN 0.610 nan 8.290 nan 0.000 0.522 70 H N 1.267 120.383 119.070 0.075 0.000 3.440 70 H HA 0.158 4.714 4.556 0.000 0.000 0.232 70 H C 1.831 177.148 175.328 -0.018 0.000 1.130 70 H CA 0.748 56.802 56.048 0.009 0.000 1.459 70 H CB 0.531 30.272 29.762 -0.035 0.000 1.607 70 H HN 0.267 nan 8.280 nan 0.000 0.515 71 L N 4.445 125.732 121.223 0.106 0.000 1.971 71 L HA -0.240 4.100 4.340 0.000 0.000 0.215 71 L C 2.261 179.229 176.870 0.163 0.000 1.072 71 L CA 1.379 56.326 54.840 0.178 0.000 0.758 71 L CB -0.615 41.531 42.059 0.144 0.000 0.889 71 L HN 0.347 nan 8.230 nan 0.000 0.433 72 V N -0.138 119.844 119.914 0.114 0.000 2.221 72 V HA -0.411 3.709 4.120 0.000 0.000 0.244 72 V C 2.428 178.499 176.094 -0.038 0.000 1.043 72 V CA 2.390 64.730 62.300 0.066 0.000 0.996 72 V CB -0.767 31.094 31.823 0.063 0.000 0.636 72 V HN 0.462 nan 8.190 nan 0.000 0.454 73 K N 0.204 120.509 120.400 -0.158 0.000 2.304 73 K HA -0.230 4.090 4.320 0.000 0.000 0.204 73 K C 2.007 178.337 176.600 -0.449 0.000 1.044 73 K CA 1.418 57.442 56.287 -0.438 0.000 0.932 73 K CB -0.444 31.512 32.500 -0.906 0.000 0.735 73 K HN 0.561 nan 8.250 nan 0.000 0.468 74 A N 0.587 123.212 122.820 -0.324 0.000 2.119 74 A HA 0.063 4.383 4.320 0.000 0.000 0.217 74 A C 2.082 179.427 177.584 -0.398 0.000 1.153 74 A CA 1.448 53.167 52.037 -0.531 0.000 0.692 74 A CB -0.160 18.310 19.000 -0.884 0.000 0.799 74 A HN 0.329 nan 8.150 nan 0.000 0.458 75 A N -1.135 121.683 122.820 -0.003 0.000 1.944 75 A HA 0.280 4.600 4.320 0.000 0.000 0.207 75 A C 1.916 179.559 177.584 0.098 0.000 1.265 75 A CA 0.923 53.090 52.037 0.216 0.000 0.712 75 A CB -0.511 18.657 19.000 0.281 0.000 0.915 75 A HN 0.256 nan 8.150 nan 0.000 0.470 76 V N 0.722 120.648 119.914 0.020 0.000 2.688 76 V HA -0.209 3.911 4.120 0.000 0.000 0.256 76 V C 1.844 177.941 176.094 0.004 0.000 1.084 76 V CA 2.193 64.495 62.300 0.003 0.000 1.103 76 V CB -0.647 31.154 31.823 -0.037 0.000 0.688 76 V HN 0.622 nan 8.190 nan 0.000 0.480 77 E N -1.266 118.923 120.200 -0.019 0.000 2.465 77 E HA 0.138 4.488 4.350 0.000 0.000 0.195 77 E C 1.330 177.950 176.600 0.033 0.000 1.028 77 E CA -0.199 56.200 56.400 -0.002 0.000 0.899 77 E CB 0.550 30.242 29.700 -0.014 0.000 1.032 77 E HN 0.288 nan 8.360 nan 0.000 0.468 78 L N -0.837 120.438 121.223 0.086 0.000 2.664 78 L HA 0.324 4.664 4.340 0.000 0.000 0.198 78 L C 2.004 179.038 176.870 0.273 0.000 1.057 78 L CA 1.045 55.990 54.840 0.174 0.000 0.871 78 L CB -0.923 41.300 42.059 0.272 0.000 1.364 78 L HN 0.075 nan 8.230 nan 0.000 0.483 79 A N 1.357 124.314 122.820 0.229 0.000 1.958 79 A HA -0.265 4.055 4.320 0.000 0.000 0.221 79 A C 2.103 179.785 177.584 0.164 0.000 1.178 79 A CA 2.580 54.725 52.037 0.181 0.000 0.642 79 A CB -0.374 18.679 19.000 0.089 0.000 0.816 79 A HN 0.642 nan 8.150 nan 0.000 0.453 80 K N -1.865 118.623 120.400 0.146 0.000 2.287 80 K HA 0.048 4.368 4.320 0.000 0.000 0.199 80 K C 1.420 178.119 176.600 0.164 0.000 1.061 80 K CA 0.675 57.037 56.287 0.124 0.000 0.976 80 K CB -0.337 32.201 32.500 0.064 0.000 0.898 80 K HN 0.214 nan 8.250 nan 0.000 0.492 81 D N 0.225 120.710 120.400 0.141 0.000 2.403 81 D HA -0.168 4.472 4.640 0.000 0.000 0.227 81 D C 0.951 177.339 176.300 0.147 0.000 0.995 81 D CA 0.507 54.568 54.000 0.103 0.000 0.928 81 D CB -0.023 40.813 40.800 0.060 0.000 0.887 81 D HN 0.451 nan 8.370 nan 0.000 0.529 82 W N 1.153 122.464 121.300 0.019 0.000 2.474 82 W HA -0.015 4.645 4.660 0.000 0.000 0.319 82 W C 0.863 177.390 176.519 0.013 0.000 1.165 82 W CA -0.030 57.329 57.345 0.023 0.000 1.356 82 W CB 0.068 29.547 29.460 0.032 0.000 1.172 82 W HN -0.291 nan 8.180 nan 0.000 0.478 83 R N 2.344 123.181 120.500 0.563 0.000 3.892 83 R HA -0.084 4.256 4.340 0.000 0.000 0.229 83 R C 0.091 176.530 176.300 0.232 0.000 1.090 83 R CA 1.344 57.671 56.100 0.377 0.000 0.947 83 R CB -2.444 27.959 30.300 0.171 0.000 1.041 83 R HN 0.364 nan 8.270 nan 0.000 0.437 84 T N -0.600 114.084 114.554 0.217 0.000 4.252 84 T HA -0.158 4.192 4.350 0.000 0.000 0.331 84 T C -0.050 174.671 174.700 0.035 0.000 0.771 84 T CA 1.313 63.464 62.100 0.086 0.000 1.939 84 T CB -0.976 67.943 68.868 0.084 0.000 1.907 84 T HN 0.462 nan 8.240 nan 0.000 0.892 85 D N 1.054 121.467 120.400 0.021 0.000 2.400 85 D HA 0.281 4.921 4.640 0.000 0.000 0.243 85 D C 1.086 177.366 176.300 -0.034 0.000 1.184 85 D CA 0.137 54.138 54.000 0.000 0.000 0.853 85 D CB -0.047 40.755 40.800 0.004 0.000 0.944 85 D HN 0.606 nan 8.370 nan 0.000 0.501 86 R N -0.218 120.257 120.500 -0.042 0.000 3.493 86 R HA -0.179 4.161 4.340 0.000 0.000 0.297 86 R C -0.869 175.364 176.300 -0.112 0.000 1.145 86 R CA 0.236 56.300 56.100 -0.061 0.000 0.792 86 R CB -1.572 28.698 30.300 -0.049 0.000 1.368 86 R HN 0.146 nan 8.270 nan 0.000 0.454 87 M N 1.868 121.370 119.600 -0.164 0.000 2.542 87 M HA 0.392 4.872 4.480 0.000 0.000 0.273 87 M C -1.008 174.976 176.300 -0.527 0.000 1.296 87 M CA -0.213 54.898 55.300 -0.314 0.000 0.631 87 M CB 0.936 33.328 32.600 -0.346 0.000 1.747 87 M HN 0.236 nan 8.290 nan 0.000 0.378 88 L N 0.660 121.670 121.223 -0.355 0.000 0.592 88 L HA -0.268 4.072 4.340 0.000 0.000 0.356 88 L C -0.069 176.752 176.870 -0.082 0.000 0.995 88 L CA 0.543 55.188 54.840 -0.324 0.000 1.223 88 L CB -0.474 41.248 42.059 -0.561 0.000 0.013 88 L HN 0.793 nan 8.230 nan 0.000 0.094 89 R N -0.087 120.572 120.500 0.264 0.000 2.442 89 R HA 0.337 4.677 4.340 0.000 0.000 0.312 89 R C -0.158 176.326 176.300 0.307 0.000 0.869 89 R CA 0.022 56.410 56.100 0.481 0.000 1.043 89 R CB -0.188 30.258 30.300 0.243 0.000 1.433 89 R HN 0.671 nan 8.270 nan 0.000 0.634 90 K N -0.376 120.225 120.400 0.334 0.000 1.264 90 K HA 0.032 4.352 4.320 0.000 0.000 0.080 90 K C -0.784 175.923 176.600 0.179 0.000 2.346 90 K CA -0.041 56.347 56.287 0.169 0.000 1.000 90 K CB 0.130 32.692 32.500 0.103 0.000 2.597 90 K HN 0.050 nan 8.250 nan 0.000 0.336 91 L N 4.204 125.560 121.223 0.222 0.000 2.451 91 L HA 0.290 4.630 4.340 0.000 0.000 0.272 91 L C 0.174 177.191 176.870 0.246 0.000 1.258 91 L CA 0.758 55.698 54.840 0.166 0.000 1.132 91 L CB -1.095 41.024 42.059 0.100 0.000 1.361 91 L HN 0.231 nan 8.230 nan 0.000 0.438 92 E N 2.451 122.767 120.200 0.193 0.000 2.485 92 E HA 0.320 4.670 4.350 0.000 0.000 0.266 92 E C 0.391 177.108 176.600 0.196 0.000 1.137 92 E CA 0.809 57.324 56.400 0.192 0.000 1.010 92 E CB 0.483 30.230 29.700 0.079 0.000 0.986 92 E HN 0.643 nan 8.360 nan 0.000 0.460 93 A N 2.273 125.214 122.820 0.202 0.000 1.959 93 A HA 0.128 4.448 4.320 0.000 0.000 0.239 93 A C -1.333 176.357 177.584 0.176 0.000 1.707 93 A CA -0.724 51.414 52.037 0.169 0.000 1.784 93 A CB -0.303 18.789 19.000 0.153 0.000 0.844 93 A HN 0.280 nan 8.150 nan 0.000 0.888 94 L N 2.628 123.920 121.223 0.115 0.000 2.615 94 L HA 0.187 4.527 4.340 0.000 0.000 0.271 94 L C 0.626 177.561 176.870 0.109 0.000 1.183 94 L CA 0.976 55.870 54.840 0.089 0.000 0.933 94 L CB -0.692 41.385 42.059 0.030 0.000 1.199 94 L HN 0.699 nan 8.230 nan 0.000 0.487 95 L N 1.485 122.794 121.223 0.142 0.000 2.331 95 L HA 0.984 5.324 4.340 0.000 0.000 0.268 95 L C 0.100 177.051 176.870 0.136 0.000 1.015 95 L CA -0.870 54.088 54.840 0.197 0.000 0.807 95 L CB 1.755 44.011 42.059 0.327 0.000 1.293 95 L HN 0.525 nan 8.230 nan 0.000 0.451 96 A N 1.640 124.567 122.820 0.179 0.000 3.399 96 A HA 0.505 4.825 4.320 0.000 0.000 0.262 96 A C -0.228 177.387 177.584 0.051 0.000 1.145 96 A CA -0.143 51.935 52.037 0.069 0.000 0.916 96 A CB 0.011 19.038 19.000 0.045 0.000 1.360 96 A HN 0.835 nan 8.150 nan 0.000 0.628 97 V N -1.023 118.839 119.914 -0.087 0.000 3.503 97 V HA 0.853 4.973 4.120 0.000 0.000 0.300 97 V C 0.264 176.335 176.094 -0.038 0.000 1.099 97 V CA 0.271 62.482 62.300 -0.148 0.000 1.117 97 V CB 1.369 32.923 31.823 -0.448 0.000 1.122 97 V HN 2.238 nan 8.190 nan 0.000 0.476 98 A N 1.791 124.617 122.820 0.010 0.000 2.562 98 A HA 0.607 4.927 4.320 0.000 0.000 0.305 98 A C -1.093 176.535 177.584 0.074 0.000 1.059 98 A CA -0.208 51.860 52.037 0.051 0.000 0.835 98 A CB 0.802 19.833 19.000 0.051 0.000 1.299 98 A HN 1.355 nan 8.150 nan 0.000 0.392 99 D N 1.054 121.500 120.400 0.076 0.000 2.621 99 D HA 0.487 5.127 4.640 0.000 0.000 0.255 99 D C 0.394 176.720 176.300 0.044 0.000 1.122 99 D CA -0.300 53.743 54.000 0.071 0.000 1.096 99 D CB 0.356 41.198 40.800 0.069 0.000 1.282 99 D HN 0.428 nan 8.370 nan 0.000 0.619 100 E N -0.757 119.444 120.200 0.001 0.000 2.379 100 E HA 0.075 4.425 4.350 0.000 0.000 0.209 100 E C -0.206 176.228 176.600 -0.278 0.000 1.284 100 E CA 0.000 56.304 56.400 -0.161 0.000 1.333 100 E CB -0.722 28.875 29.700 -0.173 0.000 1.307 100 E HN 0.450 nan 8.360 nan 0.000 0.441 101 T N -1.740 112.727 114.554 -0.145 0.000 3.177 101 T HA 0.440 4.790 4.350 0.000 0.000 0.267 101 T C -0.019 174.641 174.700 -0.066 0.000 0.858 101 T CA 0.312 62.332 62.100 -0.134 0.000 0.846 101 T CB 0.756 69.553 68.868 -0.119 0.000 1.256 101 T HN 0.466 nan 8.240 nan 0.000 0.601 102 A N 0.519 123.325 122.820 -0.023 0.000 2.601 102 A HA 0.788 5.108 4.320 0.000 0.000 0.291 102 A C -1.465 176.138 177.584 0.033 0.000 1.075 102 A CA -0.577 51.465 52.037 0.008 0.000 0.671 102 A CB 1.314 20.324 19.000 0.017 0.000 1.277 102 A HN 0.005 nan 8.150 nan 0.000 0.417 103 S N 0.327 116.048 115.700 0.035 0.000 2.789 103 S HA 0.582 5.052 4.470 0.000 0.000 0.286 103 S C -0.701 173.918 174.600 0.031 0.000 1.153 103 S CA -0.435 57.788 58.200 0.038 0.000 1.084 103 S CB 0.452 63.676 63.200 0.039 0.000 1.036 103 S HN 1.122 nan 8.310 nan 0.000 0.484 104 L N 1.352 122.595 121.223 0.033 0.000 2.225 104 L HA 0.861 5.201 4.340 0.000 0.000 0.257 104 L C -0.478 176.404 176.870 0.020 0.000 1.101 104 L CA -1.172 53.686 54.840 0.031 0.000 1.073 104 L CB 0.342 42.432 42.059 0.051 0.000 1.627 104 L HN 0.606 nan 8.230 nan 0.000 0.518 105 I N -0.701 119.882 120.570 0.022 0.000 2.743 105 I HA 0.619 4.789 4.170 0.000 0.000 0.292 105 I C -1.848 174.286 176.117 0.028 0.000 1.343 105 I CA -0.464 60.845 61.300 0.015 0.000 1.038 105 I CB 1.945 39.947 38.000 0.004 0.000 1.311 105 I HN 0.502 nan 8.210 nan 0.000 0.426 106 I N 5.433 126.026 120.570 0.039 0.000 2.488 106 I HA 0.558 4.728 4.170 0.000 0.000 0.299 106 I C -0.071 176.066 176.117 0.034 0.000 0.984 106 I CA -0.028 61.315 61.300 0.073 0.000 1.250 106 I CB 2.047 40.130 38.000 0.138 0.000 1.389 106 I HN 0.566 nan 8.210 nan 0.000 0.488 107 T N 3.531 118.067 114.554 -0.030 0.000 2.949 107 T HA 0.322 4.672 4.350 0.000 0.000 0.300 107 T C 0.714 175.140 174.700 -0.457 0.000 0.988 107 T CA -0.776 61.220 62.100 -0.173 0.000 0.993 107 T CB 1.435 70.211 68.868 -0.152 0.000 0.984 107 T HN 0.803 nan 8.240 nan 0.000 0.442 108 G N 1.555 109.783 108.800 -0.953 0.000 3.262 108 G HA2 -0.044 3.916 3.960 0.000 0.000 0.222 108 G HA3 -0.044 3.916 3.960 0.000 0.000 0.222 108 G C 0.903 174.996 174.900 -1.346 0.000 1.269 108 G CA -0.067 43.576 45.100 -2.428 0.000 1.032 108 G HN 0.649 nan 8.290 nan 0.000 0.502 109 N N -0.335 117.971 118.700 -0.657 0.000 2.184 109 N HA 0.235 4.975 4.740 0.000 0.000 0.206 109 N C 1.372 176.738 175.510 -0.240 0.000 1.151 109 N CA 0.742 53.568 53.050 -0.373 0.000 0.878 109 N CB 0.318 38.651 38.487 -0.257 0.000 1.014 109 N HN 0.222 nan 8.380 nan 0.000 0.512 110 G N 0.760 109.414 108.800 -0.243 0.000 2.141 110 G HA2 -0.169 3.791 3.960 0.000 0.000 0.195 110 G HA3 -0.169 3.791 3.960 0.000 0.000 0.195 110 G C -1.152 173.703 174.900 -0.075 0.000 1.012 110 G CA 0.097 45.129 45.100 -0.113 0.000 0.696 110 G HN 0.570 nan 8.290 nan 0.000 0.508 111 D N -0.772 119.575 120.400 -0.087 0.000 2.857 111 D HA 0.619 5.259 4.640 0.000 0.000 0.227 111 D C -0.541 175.744 176.300 -0.024 0.000 1.192 111 D CA -0.736 53.235 54.000 -0.048 0.000 0.857 111 D CB 2.669 43.436 40.800 -0.054 0.000 1.645 111 D HN 0.140 nan 8.370 nan 0.000 0.482 112 V N 0.663 120.579 119.914 0.002 0.000 3.019 112 V HA 0.727 4.847 4.120 0.000 0.000 0.317 112 V C -0.494 175.610 176.094 0.016 0.000 1.094 112 V CA -0.820 61.496 62.300 0.027 0.000 1.000 112 V CB 2.163 34.020 31.823 0.056 0.000 1.060 112 V HN 0.643 nan 8.190 nan 0.000 0.443 113 V N 2.735 122.663 119.914 0.023 0.000 2.903 113 V HA 0.445 4.565 4.120 0.000 0.000 0.289 113 V C -1.354 174.751 176.094 0.018 0.000 1.355 113 V CA -0.368 61.941 62.300 0.015 0.000 0.953 113 V CB 1.943 33.767 31.823 0.001 0.000 1.102 113 V HN 0.996 nan 8.190 nan 0.000 0.435 114 Q N 7.050 126.860 119.800 0.017 0.000 2.506 114 Q HA 0.524 4.864 4.340 0.000 0.000 0.242 114 Q C -2.533 173.474 176.000 0.011 0.000 1.060 114 Q CA -1.992 53.821 55.803 0.018 0.000 0.826 114 Q CB 1.662 30.412 28.738 0.020 0.000 1.169 114 Q HN 0.680 nan 8.270 nan 0.000 0.521 115 P HA 0.018 nan 4.420 nan 0.000 0.264 115 P C -0.868 176.436 177.300 0.006 0.000 1.537 115 P CA -0.146 62.956 63.100 0.004 0.000 1.189 115 P CB 0.123 31.823 31.700 0.000 0.000 1.687 116 E N 2.925 123.128 120.200 0.006 0.000 3.231 116 E HA -0.180 4.170 4.350 0.000 0.000 0.271 116 E C 0.998 177.603 176.600 0.008 0.000 0.877 116 E CA 1.304 57.709 56.400 0.007 0.000 0.973 116 E CB -0.551 29.152 29.700 0.005 0.000 0.922 116 E HN 0.479 nan 8.360 nan 0.000 0.532 117 N N 2.011 120.718 118.700 0.011 0.000 2.622 117 N HA -0.160 4.580 4.740 0.000 0.000 0.142 117 N C -0.818 174.702 175.510 0.017 0.000 1.631 117 N CA 0.466 53.523 53.050 0.012 0.000 2.986 117 N CB -0.402 38.090 38.487 0.009 0.000 1.421 117 N HN 0.469 nan 8.380 nan 0.000 1.054 118 D N 0.070 120.481 120.400 0.017 0.000 2.983 118 D HA -0.187 4.454 4.640 0.000 0.000 0.225 118 D C -0.638 175.675 176.300 0.022 0.000 1.174 118 D CA 1.053 55.066 54.000 0.023 0.000 0.831 118 D CB -0.896 39.925 40.800 0.034 0.000 1.104 118 D HN 0.433 nan 8.370 nan 0.000 0.421 119 L N 0.281 121.513 121.223 0.014 0.000 2.275 119 L HA 0.615 4.955 4.340 0.000 0.000 0.288 119 L C -0.648 176.224 176.870 0.003 0.000 1.046 119 L CA -0.424 54.422 54.840 0.010 0.000 0.805 119 L CB 0.925 42.989 42.059 0.007 0.000 1.193 119 L HN -0.004 nan 8.230 nan 0.000 0.426 120 I N 4.714 125.284 120.570 -0.000 0.000 2.722 120 I HA 0.824 4.994 4.170 0.000 0.000 0.295 120 I C -0.816 175.289 176.117 -0.020 0.000 1.161 120 I CA -0.277 61.018 61.300 -0.009 0.000 1.032 120 I CB 2.236 40.235 38.000 -0.003 0.000 1.244 120 I HN 0.750 nan 8.210 nan 0.000 0.421 121 A N 5.683 128.483 122.820 -0.033 0.000 2.512 121 A HA 0.756 5.076 4.320 0.000 0.000 0.290 121 A C -1.108 176.434 177.584 -0.070 0.000 1.041 121 A CA -0.357 51.650 52.037 -0.050 0.000 0.911 121 A CB 0.192 19.163 19.000 -0.048 0.000 1.407 121 A HN 0.552 nan 8.150 nan 0.000 0.398 122 I N 0.088 120.614 120.570 -0.073 0.000 3.730 122 I HA 1.035 5.205 4.170 0.000 0.000 0.273 122 I C 0.783 176.841 176.117 -0.098 0.000 1.166 122 I CA -0.844 60.404 61.300 -0.086 0.000 1.156 122 I CB 0.319 38.282 38.000 -0.062 0.000 1.385 122 I HN 2.120 nan 8.210 nan 0.000 0.486 123 G N 0.293 109.035 108.800 -0.095 0.000 2.712 123 G HA2 0.046 4.006 3.960 0.000 0.000 0.686 123 G HA3 0.046 4.006 3.960 0.000 0.000 0.686 123 G C 0.416 175.238 174.900 -0.130 0.000 1.321 123 G CA 0.272 45.316 45.100 -0.093 0.000 0.813 123 G HN 1.622 nan 8.290 nan 0.000 0.599 124 S N -0.092 115.528 115.700 -0.133 0.000 2.406 124 S HA -0.229 4.241 4.470 0.000 0.000 0.242 124 S C 2.559 177.029 174.600 -0.215 0.000 1.079 124 S CA 2.666 60.758 58.200 -0.180 0.000 1.133 124 S CB -0.855 62.228 63.200 -0.196 0.000 1.005 124 S HN 2.390 nan 8.310 nan 0.000 0.443 125 G N 0.733 109.448 108.800 -0.141 0.000 2.813 125 G HA2 0.362 4.322 3.960 0.000 0.000 0.209 125 G HA3 0.362 4.322 3.960 0.000 0.000 0.209 125 G C 1.302 176.033 174.900 -0.282 0.000 1.150 125 G CA 0.511 45.507 45.100 -0.173 0.000 0.785 125 G HN 0.758 nan 8.290 nan 0.000 0.535 126 G N 2.148 110.807 108.800 -0.235 0.000 2.732 126 G HA2 -0.292 3.668 3.960 0.000 0.000 0.222 126 G HA3 -0.292 3.668 3.960 0.000 0.000 0.222 126 G C 0.075 174.851 174.900 -0.207 0.000 1.203 126 G CA 1.475 46.462 45.100 -0.189 0.000 0.780 126 G HN 0.410 nan 8.290 nan 0.000 0.621 127 P HA -0.167 nan 4.420 nan 0.000 0.216 127 P C 1.418 178.681 177.300 -0.061 0.000 1.157 127 P CA 1.672 64.638 63.100 -0.223 0.000 0.880 127 P CB -0.211 31.299 31.700 -0.317 0.000 0.791 128 Y N -0.460 119.833 120.300 -0.011 0.000 2.224 128 Y HA -0.071 4.479 4.550 0.000 0.000 0.289 128 Y C 2.513 178.407 175.900 -0.010 0.000 1.146 128 Y CA 0.314 58.410 58.100 -0.007 0.000 1.182 128 Y CB -1.986 36.473 38.460 -0.002 0.000 0.983 128 Y HN -0.077 nan 8.280 nan 0.000 0.524 129 A N 0.294 123.169 122.820 0.092 0.000 1.832 129 A HA -0.262 4.058 4.320 0.000 0.000 0.214 129 A C 2.220 179.822 177.584 0.030 0.000 1.200 129 A CA 1.716 53.778 52.037 0.041 0.000 0.610 129 A CB -1.087 17.907 19.000 -0.009 0.000 0.842 129 A HN 0.371 nan 8.150 nan 0.000 0.444 130 Q N 0.077 119.879 119.800 0.004 0.000 2.315 130 Q HA -0.217 4.123 4.340 0.000 0.000 0.213 130 Q C 1.766 177.780 176.000 0.024 0.000 0.994 130 Q CA 2.648 58.453 55.803 0.003 0.000 0.906 130 Q CB -0.533 28.195 28.738 -0.017 0.000 0.918 130 Q HN 0.602 nan 8.270 nan 0.000 0.427 131 A N -0.058 122.792 122.820 0.050 0.000 1.855 131 A HA 0.195 4.515 4.320 0.000 0.000 0.213 131 A C 2.298 179.909 177.584 0.046 0.000 1.195 131 A CA 1.360 53.431 52.037 0.058 0.000 0.610 131 A CB -1.154 17.904 19.000 0.096 0.000 0.837 131 A HN 0.575 nan 8.150 nan 0.000 0.444 132 A N -0.137 122.714 122.820 0.053 0.000 2.015 132 A HA 0.251 4.571 4.320 0.000 0.000 0.219 132 A C 2.358 179.959 177.584 0.029 0.000 1.163 132 A CA 1.783 53.844 52.037 0.040 0.000 0.646 132 A CB -0.862 18.164 19.000 0.045 0.000 0.806 132 A HN 0.905 nan 8.150 nan 0.000 0.448 133 A N 0.190 123.026 122.820 0.027 0.000 1.829 133 A HA -0.181 4.139 4.320 0.000 0.000 0.216 133 A C 2.217 179.811 177.584 0.017 0.000 1.207 133 A CA 1.610 53.658 52.037 0.018 0.000 0.622 133 A CB -0.701 18.306 19.000 0.012 0.000 0.846 133 A HN 0.488 nan 8.150 nan 0.000 0.447 134 R N -0.932 119.578 120.500 0.016 0.000 2.122 134 R HA -0.244 4.096 4.340 0.000 0.000 0.236 134 R C 2.467 178.775 176.300 0.014 0.000 1.129 134 R CA 1.650 57.758 56.100 0.013 0.000 0.925 134 R CB -0.818 29.489 30.300 0.013 0.000 0.850 134 R HN 0.567 nan 8.270 nan 0.000 0.431 135 A N 0.622 123.452 122.820 0.016 0.000 2.038 135 A HA -0.237 4.083 4.320 0.000 0.000 0.224 135 A C 1.999 179.590 177.584 0.013 0.000 1.190 135 A CA 1.703 53.748 52.037 0.015 0.000 0.668 135 A CB -0.414 18.596 19.000 0.017 0.000 0.820 135 A HN 0.193 nan 8.150 nan 0.000 0.474 136 L N -1.602 119.630 121.223 0.014 0.000 2.189 136 L HA 0.167 4.507 4.340 0.000 0.000 0.199 136 L C 2.326 179.202 176.870 0.010 0.000 1.074 136 L CA 1.156 56.003 54.840 0.013 0.000 0.783 136 L CB -0.650 41.418 42.059 0.015 0.000 0.955 136 L HN 0.340 nan 8.230 nan 0.000 0.460 137 L N -0.616 120.613 121.223 0.010 0.000 2.349 137 L HA -0.221 4.119 4.340 0.000 0.000 0.220 137 L C 2.089 178.963 176.870 0.007 0.000 1.130 137 L CA 0.870 55.715 54.840 0.008 0.000 0.791 137 L CB -0.176 41.888 42.059 0.009 0.000 0.918 137 L HN 0.306 nan 8.230 nan 0.000 0.444 138 E N -0.276 119.928 120.200 0.008 0.000 2.340 138 E HA -0.017 4.333 4.350 0.000 0.000 0.194 138 E C 0.882 177.485 176.600 0.006 0.000 0.996 138 E CA 0.513 56.917 56.400 0.006 0.000 0.869 138 E CB 0.327 30.031 29.700 0.007 0.000 0.835 138 E HN 0.513 nan 8.360 nan 0.000 0.493 139 N N -1.012 117.692 118.700 0.006 0.000 2.197 139 N HA 0.153 4.893 4.740 0.000 0.000 0.228 139 N C -0.984 174.529 175.510 0.006 0.000 1.212 139 N CA 0.036 53.089 53.050 0.006 0.000 0.883 139 N CB 1.428 39.919 38.487 0.007 0.000 1.107 139 N HN -0.136 nan 8.380 nan 0.000 0.519 140 T N -1.108 113.449 114.554 0.005 0.000 2.786 140 T HA 0.158 4.508 4.350 0.000 0.000 0.316 140 T C 0.297 174.999 174.700 0.004 0.000 1.503 140 T CA -0.542 61.561 62.100 0.005 0.000 1.019 140 T CB 2.617 71.489 68.868 0.007 0.000 1.415 140 T HN -0.235 nan 8.240 nan 0.000 0.496 141 E N 0.043 120.245 120.200 0.003 0.000 2.022 141 E HA 0.288 4.638 4.350 0.000 0.000 0.190 141 E C 1.526 178.128 176.600 0.004 0.000 0.973 141 E CA 1.038 57.439 56.400 0.002 0.000 0.816 141 E CB -0.366 29.335 29.700 0.001 0.000 0.781 141 E HN 0.638 nan 8.360 nan 0.000 0.456 142 L N -1.156 120.071 121.223 0.006 0.000 3.833 142 L HA -0.478 3.862 4.340 0.000 0.000 0.053 142 L C 0.213 177.091 176.870 0.013 0.000 4.081 142 L CA 1.874 56.720 54.840 0.009 0.000 0.971 142 L CB -1.697 40.368 42.059 0.010 0.000 3.354 142 L HN 0.417 nan 8.230 nan 0.000 0.800 143 S N -3.681 112.027 115.700 0.014 0.000 2.899 143 S HA 0.404 4.874 4.470 0.000 0.000 0.249 143 S C 0.051 174.666 174.600 0.025 0.000 0.652 143 S CA 0.197 58.411 58.200 0.023 0.000 1.024 143 S CB -0.079 63.145 63.200 0.041 0.000 1.275 143 S HN 1.715 nan 8.310 nan 0.000 0.563 144 A N 2.559 125.396 122.820 0.028 0.000 1.870 144 A HA -0.201 4.119 4.320 0.000 0.000 0.219 144 A C 1.972 179.572 177.584 0.027 0.000 1.224 144 A CA 2.442 54.495 52.037 0.027 0.000 0.650 144 A CB -1.077 17.944 19.000 0.034 0.000 0.836 144 A HN 1.230 nan 8.150 nan 0.000 0.454 145 R N -0.236 120.282 120.500 0.030 0.000 2.397 145 R HA -0.110 4.230 4.340 0.000 0.000 0.213 145 R C 1.582 177.893 176.300 0.019 0.000 1.102 145 R CA 1.544 57.655 56.100 0.019 0.000 1.040 145 R CB -0.166 30.138 30.300 0.005 0.000 0.844 145 R HN 0.768 nan 8.270 nan 0.000 0.478 146 E N -0.943 119.269 120.200 0.021 0.000 2.485 146 E HA 0.038 4.388 4.350 0.000 0.000 0.213 146 E C 1.190 177.804 176.600 0.022 0.000 0.923 146 E CA -0.192 56.220 56.400 0.019 0.000 1.054 146 E CB 0.379 30.088 29.700 0.015 0.000 1.077 146 E HN 0.174 nan 8.360 nan 0.000 0.509 147 I N 1.395 121.977 120.570 0.021 0.000 2.185 147 I HA -0.093 4.077 4.170 0.000 0.000 0.235 147 I C 2.579 178.710 176.117 0.022 0.000 1.069 147 I CA 1.368 62.679 61.300 0.020 0.000 1.354 147 I CB -1.582 36.427 38.000 0.016 0.000 1.093 147 I HN 0.110 nan 8.210 nan 0.000 0.411 148 A N 1.106 123.937 122.820 0.018 0.000 1.881 148 A HA -0.266 4.054 4.320 0.000 0.000 0.219 148 A C 2.173 179.774 177.584 0.028 0.000 1.215 148 A CA 2.226 54.268 52.037 0.009 0.000 0.648 148 A CB -0.943 18.056 19.000 -0.001 0.000 0.832 148 A HN 0.562 nan 8.150 nan 0.000 0.455 149 E N -0.735 119.501 120.200 0.060 0.000 2.097 149 E HA -0.269 4.081 4.350 0.000 0.000 0.196 149 E C 2.092 178.766 176.600 0.124 0.000 1.000 149 E CA 1.713 58.193 56.400 0.134 0.000 0.804 149 E CB -0.230 29.525 29.700 0.091 0.000 0.740 149 E HN 0.605 nan 8.360 nan 0.000 0.454 150 K N 0.772 121.212 120.400 0.067 0.000 2.103 150 K HA -0.042 4.278 4.320 0.000 0.000 0.204 150 K C 1.950 178.584 176.600 0.056 0.000 1.052 150 K CA 1.150 57.471 56.287 0.056 0.000 0.945 150 K CB -0.202 32.320 32.500 0.037 0.000 0.722 150 K HN 0.108 nan 8.250 nan 0.000 0.443 151 A N 0.438 123.283 122.820 0.042 0.000 1.873 151 A HA -0.098 4.222 4.320 0.000 0.000 0.215 151 A C 2.010 179.606 177.584 0.019 0.000 1.186 151 A CA 1.313 53.368 52.037 0.030 0.000 0.616 151 A CB -0.725 18.285 19.000 0.016 0.000 0.823 151 A HN 0.316 nan 8.150 nan 0.000 0.442 152 L N 0.251 121.475 121.223 0.002 0.000 2.042 152 L HA -0.192 4.148 4.340 0.000 0.000 0.210 152 L C 1.594 178.442 176.870 -0.036 0.000 1.076 152 L CA 2.431 57.227 54.840 -0.074 0.000 0.749 152 L CB -0.706 41.203 42.059 -0.250 0.000 0.893 152 L HN 0.363 nan 8.230 nan 0.000 0.432 153 D N -0.941 119.518 120.400 0.098 0.000 2.183 153 D HA -0.104 4.536 4.640 0.000 0.000 0.203 153 D C 2.227 178.513 176.300 -0.023 0.000 0.969 153 D CA 1.018 55.028 54.000 0.016 0.000 0.842 153 D CB 0.184 41.075 40.800 0.152 0.000 0.957 153 D HN 0.319 nan 8.370 nan 0.000 0.484 154 I N 1.311 121.903 120.570 0.038 0.000 2.353 154 I HA -0.144 4.026 4.170 0.000 0.000 0.248 154 I C 2.367 178.509 176.117 0.043 0.000 1.119 154 I CA 0.571 61.903 61.300 0.053 0.000 1.417 154 I CB -0.413 37.617 38.000 0.051 0.000 1.078 154 I HN -0.130 nan 8.210 nan 0.000 0.421 155 A N -0.082 122.761 122.820 0.038 0.000 2.066 155 A HA 0.026 4.346 4.320 0.000 0.000 0.218 155 A C 2.388 180.000 177.584 0.046 0.000 1.157 155 A CA 1.440 53.530 52.037 0.089 0.000 0.670 155 A CB -1.219 17.823 19.000 0.069 0.000 0.804 155 A HN 0.430 nan 8.150 nan 0.000 0.453 156 G N -0.939 107.806 108.800 -0.091 0.000 2.551 156 G HA2 -0.070 3.890 3.960 0.000 0.000 0.216 156 G HA3 -0.070 3.890 3.960 0.000 0.000 0.216 156 G C 1.108 175.999 174.900 -0.015 0.000 1.137 156 G CA 0.885 45.881 45.100 -0.174 0.000 0.798 156 G HN 0.384 nan 8.290 nan 0.000 0.536 157 D N 0.757 121.187 120.400 0.050 0.000 2.084 157 D HA -0.077 4.563 4.640 0.000 0.000 0.196 157 D C 2.609 178.967 176.300 0.097 0.000 0.985 157 D CA 0.525 54.632 54.000 0.178 0.000 0.826 157 D CB 0.072 40.962 40.800 0.149 0.000 0.978 157 D HN 0.184 nan 8.370 nan 0.000 0.456 158 I N 0.800 121.400 120.570 0.049 0.000 2.141 158 I HA -0.110 4.060 4.170 0.000 0.000 0.236 158 I C 1.582 177.737 176.117 0.064 0.000 1.071 158 I CA 0.159 61.448 61.300 -0.018 0.000 1.345 158 I CB -1.680 36.202 38.000 -0.197 0.000 1.066 158 I HN 0.056 nan 8.210 nan 0.000 0.406 159 C N 4.718 124.131 119.300 0.187 0.000 2.633 159 C HA 0.117 4.577 4.460 0.000 0.000 0.415 159 C C 2.092 177.204 174.990 0.202 0.000 1.393 159 C CA -0.537 58.644 59.018 0.271 0.000 1.700 159 C CB -1.331 26.583 27.740 0.291 0.000 2.541 159 C HN 0.435 nan 8.230 nan 0.000 0.603 160 I N 2.597 123.305 120.570 0.230 0.000 3.749 160 I HA 0.216 4.386 4.170 0.000 0.000 0.314 160 I C 0.058 176.136 176.117 -0.065 0.000 1.267 160 I CA 0.508 61.852 61.300 0.075 0.000 1.169 160 I CB -0.555 37.442 38.000 -0.005 0.000 1.009 160 I HN 0.727 nan 8.210 nan 0.000 0.444 161 Y N 1.425 121.758 120.300 0.055 0.000 2.682 161 Y HA 0.290 4.840 4.550 0.000 0.000 0.251 161 Y C 0.396 176.312 175.900 0.027 0.000 1.172 161 Y CA -0.543 57.579 58.100 0.037 0.000 1.186 161 Y CB 0.764 39.240 38.460 0.028 0.000 1.216 161 Y HN 0.252 nan 8.280 nan 0.000 0.540 162 T N -2.083 112.555 114.554 0.140 0.000 3.071 162 T HA 0.411 4.761 4.350 0.000 0.000 0.311 162 T C -0.581 174.154 174.700 0.060 0.000 1.042 162 T CA -1.007 61.139 62.100 0.077 0.000 1.028 162 T CB 1.609 70.500 68.868 0.038 0.000 1.068 162 T HN 0.199 nan 8.240 nan 0.000 0.451 163 N N 0.893 119.643 118.700 0.084 0.000 2.531 163 N HA 0.291 5.031 4.740 0.000 0.000 0.301 163 N C 0.282 175.867 175.510 0.125 0.000 1.310 163 N CA -0.868 52.284 53.050 0.169 0.000 0.949 163 N CB 0.090 38.695 38.487 0.197 0.000 1.111 163 N HN 0.712 nan 8.380 nan 0.000 0.565 164 H N -2.044 117.145 119.070 0.199 0.000 2.487 164 H HA 0.194 4.750 4.556 0.000 0.000 0.290 164 H C -0.782 174.762 175.328 0.360 0.000 1.081 164 H CA -0.421 55.787 56.048 0.267 0.000 1.116 164 H CB -0.108 29.739 29.762 0.141 0.000 1.560 164 H HN 0.339 nan 8.280 nan 0.000 0.548 165 F N 2.350 122.484 119.950 0.306 0.000 2.411 165 F HA 0.253 4.780 4.527 0.000 0.000 0.350 165 F C -0.263 175.759 175.800 0.371 0.000 1.114 165 F CA -0.684 57.472 58.000 0.260 0.000 1.135 165 F CB 0.449 39.523 39.000 0.124 0.000 1.120 165 F HN 0.046 nan 8.300 nan 0.000 0.495 166 H N 1.886 120.533 119.070 -0.705 0.000 2.651 166 H HA 0.628 5.184 4.556 0.000 0.000 0.353 166 H C -0.668 174.279 175.328 -0.635 0.000 1.178 166 H CA -1.498 54.237 56.048 -0.522 0.000 1.224 166 H CB 1.747 31.346 29.762 -0.271 0.000 1.702 166 H HN 0.482 nan 8.280 nan 0.000 0.550 167 T N 2.001 116.408 114.554 -0.245 0.000 3.160 167 T HA 0.341 4.691 4.350 0.000 0.000 0.344 167 T C -0.214 174.429 174.700 -0.095 0.000 0.981 167 T CA -0.573 61.425 62.100 -0.169 0.000 1.170 167 T CB -0.483 68.311 68.868 -0.124 0.000 1.016 167 T HN 0.406 nan 8.240 nan 0.000 0.492 168 I N 1.536 122.072 120.570 -0.056 0.000 2.282 168 I HA 0.360 4.530 4.170 0.000 0.000 0.290 168 I C 0.134 176.243 176.117 -0.013 0.000 1.090 168 I CA -0.756 60.527 61.300 -0.027 0.000 1.231 168 I CB 0.466 38.461 38.000 -0.009 0.000 1.434 168 I HN 0.297 nan 8.210 nan 0.000 0.487 169 E N 6.326 126.524 120.200 -0.003 0.000 2.089 169 E HA 0.225 4.575 4.350 0.000 0.000 0.284 169 E C -0.585 176.026 176.600 0.018 0.000 1.023 169 E CA -0.161 56.249 56.400 0.016 0.000 0.819 169 E CB 1.853 31.575 29.700 0.037 0.000 1.076 169 E HN 0.606 nan 8.360 nan 0.000 0.396 170 E N 3.524 123.730 120.200 0.010 0.000 2.158 170 E HA 0.316 4.666 4.350 0.000 0.000 0.271 170 E C -1.310 175.298 176.600 0.013 0.000 0.911 170 E CA -0.880 55.525 56.400 0.008 0.000 0.767 170 E CB 1.035 30.722 29.700 -0.021 0.000 1.120 170 E HN 0.159 nan 8.360 nan 0.000 0.405 171 L N 3.435 124.684 121.223 0.044 0.000 2.307 171 L HA 0.471 4.811 4.340 0.000 0.000 0.284 171 L C -1.121 175.783 176.870 0.058 0.000 1.023 171 L CA -0.094 54.791 54.840 0.075 0.000 0.810 171 L CB 1.747 43.888 42.059 0.136 0.000 1.231 171 L HN 0.453 nan 8.230 nan 0.000 0.423 172 S N 4.073 119.796 115.700 0.037 0.000 2.532 172 S HA 0.859 5.329 4.470 0.000 0.000 0.301 172 S C -1.332 173.330 174.600 0.104 0.000 1.083 172 S CA -0.348 57.852 58.200 0.001 0.000 1.025 172 S CB 1.485 64.612 63.200 -0.122 0.000 1.056 172 S HN 0.590 nan 8.310 nan 0.000 0.494 173 Y N 0.000 120.412 120.300 0.187 0.000 2.660 173 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 173 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 173 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758