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 1oii_1_C DATA FIRST_RESID 14 DATA SEQUENCE ELDVHPVAGR IGAEIRGVKL SPDLDAATVE AIQAALVRHK VIFFRGQTHL DATA SEQUENCE DDQSQEGFAK LLGEPVXXXX XXXXXXXXXX XXXXXXXXXR ANSWHTDVTF DATA SEQUENCE VEAYPKASIL RSVVAPASGG DTVWANTAAA YQELPEPLRE LADKLWAVHS DATA SEQUENCE NEXXXXXXXX XXXXXXXXXX XXXXXXXXYE TEHPVVRVHP ISGERALQLG DATA SEQUENCE HFVKRIKGYS LADSQHLFAV LQGHVTRLEN TVRWRWEAGD VAIWDNRATQ DATA SEQUENCE HYAVDDYGTQ PRIVRRVTLA GEVPVGVDGQ LSRTTR 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.611 176.600 0.019 0.000 1.382 14 E CA 0.000 56.408 56.400 0.013 0.000 0.976 14 E CB 0.000 29.702 29.700 0.004 0.000 0.812 15 L N 0.746 121.985 121.223 0.027 0.000 2.476 15 L HA 0.388 4.727 4.340 -0.000 0.000 0.264 15 L C 0.680 177.558 176.870 0.014 0.000 1.224 15 L CA -0.634 54.226 54.840 0.035 0.000 0.821 15 L CB 0.777 42.866 42.059 0.050 0.000 1.101 15 L HN 0.713 nan 8.230 nan 0.000 0.488 16 D N 1.327 121.747 120.400 0.032 0.000 2.483 16 D HA 0.236 4.876 4.640 -0.000 0.000 0.220 16 D C -0.869 175.452 176.300 0.034 0.000 1.173 16 D CA -0.103 53.919 54.000 0.037 0.000 0.964 16 D CB 0.345 41.211 40.800 0.110 0.000 1.046 16 D HN 0.049 nan 8.370 nan 0.000 0.517 17 V N 5.116 124.967 119.914 -0.104 0.000 2.394 17 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 17 V C 0.070 175.977 176.094 -0.311 0.000 1.031 17 V CA -0.700 61.521 62.300 -0.133 0.000 0.881 17 V CB 1.580 33.334 31.823 -0.115 0.000 0.982 17 V HN 0.477 nan 8.190 nan 0.000 0.451 18 H N 4.517 123.510 119.070 -0.128 0.000 2.786 18 H HA 0.304 4.860 4.556 -0.000 0.000 0.284 18 H C -2.586 172.664 175.328 -0.130 0.000 1.104 18 H CA -1.873 54.117 56.048 -0.097 0.000 1.339 18 H CB 1.823 31.554 29.762 -0.051 0.000 1.427 18 H HN 0.443 nan 8.280 nan 0.000 0.497 19 P HA -0.115 nan 4.420 nan 0.000 0.264 19 P C 0.912 178.215 177.300 0.005 0.000 1.179 19 P CA 0.202 63.230 63.100 -0.119 0.000 0.763 19 P CB 1.425 33.081 31.700 -0.073 0.000 0.806 20 V N 2.341 122.280 119.914 0.041 0.000 2.502 20 V HA 0.143 4.263 4.120 -0.000 0.000 0.234 20 V C 1.076 177.211 176.094 0.068 0.000 1.072 20 V CA 1.674 64.023 62.300 0.081 0.000 1.094 20 V CB -0.929 30.982 31.823 0.147 0.000 0.761 20 V HN 0.599 nan 8.190 nan 0.000 0.489 21 A N -0.084 122.791 122.820 0.090 0.000 2.248 21 A HA 0.634 4.954 4.320 -0.000 0.000 0.316 21 A C 1.486 179.112 177.584 0.070 0.000 1.101 21 A CA 0.264 52.349 52.037 0.079 0.000 0.875 21 A CB 0.535 19.598 19.000 0.104 0.000 1.207 21 A HN 0.393 nan 8.150 nan 0.000 0.504 22 G N -0.905 107.930 108.800 0.059 0.000 2.432 22 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.219 22 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.219 22 G C 1.182 176.121 174.900 0.064 0.000 1.135 22 G CA 0.896 46.028 45.100 0.052 0.000 0.767 22 G HN 0.683 nan 8.290 nan 0.000 0.550 23 R N -1.322 119.223 120.500 0.075 0.000 2.531 23 R HA 0.536 4.876 4.340 -0.000 0.000 0.316 23 R C -0.351 176.008 176.300 0.098 0.000 0.955 23 R CA -0.135 56.010 56.100 0.075 0.000 1.120 23 R CB 0.939 31.273 30.300 0.057 0.000 1.361 23 R HN 0.363 nan 8.270 nan 0.000 0.534 24 I N -1.003 119.641 120.570 0.123 0.000 2.800 24 I HA 0.489 4.659 4.170 -0.000 0.000 0.294 24 I C -1.783 174.425 176.117 0.151 0.000 1.538 24 I CA -0.215 61.170 61.300 0.141 0.000 1.010 24 I CB 2.230 40.321 38.000 0.151 0.000 1.381 24 I HN 0.206 nan 8.210 nan 0.000 0.462 25 G N 4.725 113.599 108.800 0.122 0.000 3.225 25 G HA2 0.524 4.483 3.960 -0.000 0.000 0.686 25 G HA3 0.524 4.483 3.960 -0.000 0.000 0.686 25 G C -1.195 173.719 174.900 0.024 0.000 1.105 25 G CA -0.239 44.939 45.100 0.130 0.000 0.831 25 G HN 1.584 nan 8.290 nan 0.000 0.578 26 A N 1.910 124.678 122.820 -0.087 0.000 2.488 26 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 26 A C -0.256 177.265 177.584 -0.106 0.000 1.044 26 A CA -0.105 51.812 52.037 -0.198 0.000 0.693 26 A CB 1.802 20.409 19.000 -0.655 0.000 1.272 26 A HN 1.101 nan 8.150 nan 0.000 0.402 27 E N 1.981 122.168 120.200 -0.021 0.000 2.227 27 E HA 0.537 4.887 4.350 -0.000 0.000 0.282 27 E C -1.134 175.375 176.600 -0.151 0.000 1.015 27 E CA -0.309 56.056 56.400 -0.059 0.000 0.823 27 E CB 0.650 30.394 29.700 0.073 0.000 1.081 27 E HN 0.545 nan 8.360 nan 0.000 0.396 28 I N 4.665 125.011 120.570 -0.373 0.000 2.378 28 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 28 I C 0.265 176.303 176.117 -0.131 0.000 0.992 28 I CA -0.587 60.540 61.300 -0.288 0.000 1.154 28 I CB 1.485 39.173 38.000 -0.520 0.000 1.315 28 I HN 0.380 nan 8.210 nan 0.000 0.448 29 R N 3.155 123.670 120.500 0.025 0.000 2.720 29 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 29 R C 0.646 177.001 176.300 0.092 0.000 0.991 29 R CA -0.268 55.870 56.100 0.064 0.000 1.010 29 R CB 1.599 31.930 30.300 0.051 0.000 1.141 29 R HN 0.900 nan 8.270 nan 0.000 0.494 30 G N 0.271 109.125 108.800 0.090 0.000 2.137 30 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.237 30 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.237 30 G C -0.442 174.508 174.900 0.083 0.000 1.002 30 G CA 0.000 45.144 45.100 0.073 0.000 0.702 30 G HN 0.355 nan 8.290 nan 0.000 0.515 31 V N -0.220 119.771 119.914 0.129 0.000 2.483 31 V HA 0.821 4.940 4.120 -0.000 0.000 0.297 31 V C 0.379 176.506 176.094 0.056 0.000 1.027 31 V CA -0.314 62.054 62.300 0.114 0.000 0.855 31 V CB 1.559 33.517 31.823 0.224 0.000 0.995 31 V HN 0.784 nan 8.190 nan 0.000 0.424 32 K N 5.465 125.839 120.400 -0.044 0.000 2.264 32 K HA 0.705 5.025 4.320 -0.000 0.000 0.277 32 K C -0.470 176.029 176.600 -0.168 0.000 1.067 32 K CA -0.409 55.798 56.287 -0.133 0.000 0.900 32 K CB 0.442 32.765 32.500 -0.296 0.000 1.124 32 K HN 0.723 nan 8.250 nan 0.000 0.469 33 L N 2.524 123.625 121.223 -0.205 0.000 2.453 33 L HA 0.377 4.716 4.340 -0.000 0.000 0.272 33 L C 0.873 177.662 176.870 -0.135 0.000 1.182 33 L CA 0.170 54.721 54.840 -0.482 0.000 0.858 33 L CB 0.757 42.196 42.059 -1.032 0.000 1.120 33 L HN 1.012 nan 8.230 nan 0.000 0.474 34 S N 1.698 117.357 115.700 -0.067 0.000 2.615 34 S HA 0.396 4.866 4.470 -0.000 0.000 0.268 34 S C -2.614 172.102 174.600 0.193 0.000 1.146 34 S CA -1.033 57.220 58.200 0.088 0.000 0.818 34 S CB 1.747 64.972 63.200 0.042 0.000 1.111 34 S HN 0.284 nan 8.310 nan 0.000 0.465 35 P HA 0.125 nan 4.420 nan 0.000 0.234 35 P C -0.022 177.317 177.300 0.065 0.000 1.167 35 P CA 0.904 64.064 63.100 0.099 0.000 0.763 35 P CB -0.142 31.594 31.700 0.060 0.000 0.835 36 D N -1.347 119.090 120.400 0.061 0.000 2.398 36 D HA 0.100 4.740 4.640 -0.000 0.000 0.210 36 D C 0.705 177.027 176.300 0.036 0.000 1.094 36 D CA -0.036 53.984 54.000 0.034 0.000 0.839 36 D CB 0.214 41.025 40.800 0.018 0.000 0.963 36 D HN 0.211 nan 8.370 nan 0.000 0.506 37 L N 2.486 123.747 121.223 0.063 0.000 2.525 37 L HA -0.036 4.304 4.340 -0.000 0.000 0.278 37 L C 0.920 177.815 176.870 0.041 0.000 1.218 37 L CA 0.012 54.889 54.840 0.061 0.000 0.878 37 L CB 0.267 42.396 42.059 0.117 0.000 1.127 37 L HN 0.033 nan 8.230 nan 0.000 0.492 38 D N 2.125 122.544 120.400 0.032 0.000 2.398 38 D HA 0.194 4.834 4.640 -0.000 0.000 0.247 38 D C 0.768 177.080 176.300 0.021 0.000 1.227 38 D CA -0.106 53.907 54.000 0.021 0.000 0.980 38 D CB 1.025 41.835 40.800 0.016 0.000 1.106 38 D HN 0.486 nan 8.370 nan 0.000 0.493 39 A N 0.316 123.143 122.820 0.011 0.000 1.969 39 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 39 A C 2.136 179.727 177.584 0.012 0.000 1.169 39 A CA 1.938 53.978 52.037 0.006 0.000 0.635 39 A CB -1.154 17.846 19.000 -0.001 0.000 0.810 39 A HN 0.692 nan 8.150 nan 0.000 0.445 40 A N -1.053 121.777 122.820 0.016 0.000 1.930 40 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 40 A C 2.265 179.869 177.584 0.033 0.000 1.175 40 A CA 2.128 54.177 52.037 0.020 0.000 0.627 40 A CB -0.991 18.020 19.000 0.018 0.000 0.815 40 A HN 0.405 nan 8.150 nan 0.000 0.443 41 T N -0.540 114.039 114.554 0.042 0.000 2.812 41 T HA -0.072 4.278 4.350 -0.000 0.000 0.264 41 T C 1.874 176.622 174.700 0.081 0.000 1.042 41 T CA 1.443 63.582 62.100 0.065 0.000 1.140 41 T CB -0.297 68.612 68.868 0.068 0.000 0.870 41 T HN 0.136 nan 8.240 nan 0.000 0.445 42 V N 1.713 121.665 119.914 0.064 0.000 2.407 42 V HA -0.126 3.993 4.120 -0.000 0.000 0.248 42 V C 3.060 179.176 176.094 0.037 0.000 1.055 42 V CA 2.369 64.701 62.300 0.054 0.000 1.049 42 V CB -1.126 30.701 31.823 0.008 0.000 0.662 42 V HN 0.706 nan 8.190 nan 0.000 0.455 43 E N -0.029 120.186 120.200 0.026 0.000 2.107 43 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 43 E C 2.194 178.811 176.600 0.028 0.000 0.982 43 E CA 1.463 57.873 56.400 0.016 0.000 0.809 43 E CB -0.754 28.951 29.700 0.008 0.000 0.756 43 E HN 0.690 nan 8.360 nan 0.000 0.459 44 A N 0.290 123.136 122.820 0.042 0.000 1.969 44 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 44 A C 2.442 180.069 177.584 0.073 0.000 1.169 44 A CA 1.291 53.358 52.037 0.049 0.000 0.635 44 A CB -0.325 18.707 19.000 0.052 0.000 0.810 44 A HN 0.498 nan 8.150 nan 0.000 0.445 45 I N -0.645 119.989 120.570 0.107 0.000 2.202 45 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 45 I C 2.681 178.859 176.117 0.102 0.000 1.091 45 I CA 1.077 62.473 61.300 0.160 0.000 1.368 45 I CB -0.302 37.843 38.000 0.242 0.000 1.058 45 I HN 0.357 nan 8.210 nan 0.000 0.410 46 Q N 0.521 120.356 119.800 0.058 0.000 2.124 46 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 46 Q C 2.409 178.417 176.000 0.013 0.000 0.977 46 Q CA 1.819 57.637 55.803 0.025 0.000 0.850 46 Q CB -0.331 28.409 28.738 0.003 0.000 0.901 46 Q HN 0.565 nan 8.270 nan 0.000 0.429 47 A N 0.852 123.679 122.820 0.011 0.000 1.930 47 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 47 A C 2.271 179.840 177.584 -0.025 0.000 1.175 47 A CA 1.560 53.588 52.037 -0.015 0.000 0.627 47 A CB -0.454 18.538 19.000 -0.013 0.000 0.815 47 A HN 0.350 nan 8.150 nan 0.000 0.443 48 A N -0.753 122.080 122.820 0.021 0.000 2.014 48 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 48 A C 2.052 179.661 177.584 0.041 0.000 1.163 48 A CA 1.453 53.531 52.037 0.069 0.000 0.652 48 A CB -0.433 18.634 19.000 0.111 0.000 0.808 48 A HN 0.606 nan 8.150 nan 0.000 0.449 49 L N -0.358 120.872 121.223 0.013 0.000 2.044 49 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 49 L C 2.315 179.168 176.870 -0.027 0.000 1.075 49 L CA 1.727 56.564 54.840 -0.006 0.000 0.747 49 L CB -0.499 41.567 42.059 0.011 0.000 0.903 49 L HN 0.112 nan 8.230 nan 0.000 0.435 50 V N 0.239 120.123 119.914 -0.050 0.000 2.343 50 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 50 V C 2.811 178.804 176.094 -0.169 0.000 1.051 50 V CA 2.180 64.412 62.300 -0.113 0.000 1.036 50 V CB -0.729 31.011 31.823 -0.137 0.000 0.654 50 V HN 0.545 nan 8.190 nan 0.000 0.451 51 R N -1.085 119.290 120.500 -0.208 0.000 2.073 51 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 51 R C 2.184 178.251 176.300 -0.390 0.000 1.120 51 R CA 1.506 57.396 56.100 -0.349 0.000 0.967 51 R CB -0.104 29.890 30.300 -0.510 0.000 0.862 51 R HN 0.584 nan 8.270 nan 0.000 0.436 52 H N -0.849 118.182 119.070 -0.065 0.000 2.740 52 H HA 0.227 4.783 4.556 -0.000 0.000 0.265 52 H C 0.637 175.921 175.328 -0.073 0.000 0.978 52 H CA 0.520 56.528 56.048 -0.066 0.000 1.198 52 H CB 1.006 30.713 29.762 -0.091 0.000 1.467 52 H HN 0.068 nan 8.280 nan 0.000 0.511 53 K N -0.602 119.806 120.400 0.013 0.000 3.467 53 K HA -0.159 4.161 4.320 -0.000 0.000 0.375 53 K C -0.006 176.565 176.600 -0.048 0.000 0.589 53 K CA 1.232 57.532 56.287 0.022 0.000 1.651 53 K CB -0.922 31.622 32.500 0.072 0.000 1.135 53 K HN 0.176 nan 8.250 nan 0.000 0.459 54 V N 1.134 120.915 119.914 -0.222 0.000 2.888 54 V HA 0.744 4.864 4.120 -0.000 0.000 0.309 54 V C -1.426 174.173 176.094 -0.825 0.000 1.114 54 V CA -0.480 61.459 62.300 -0.603 0.000 0.940 54 V CB 1.672 32.802 31.823 -1.155 0.000 1.021 54 V HN 0.294 nan 8.190 nan 0.000 0.426 55 I N 2.419 122.410 120.570 -0.964 0.000 2.730 55 I HA 0.740 4.910 4.170 -0.000 0.000 0.298 55 I C -1.727 173.643 176.117 -1.245 0.000 1.089 55 I CA -0.714 60.031 61.300 -0.925 0.000 1.041 55 I CB 2.405 40.129 38.000 -0.461 0.000 1.235 55 I HN 0.482 nan 8.210 nan 0.000 0.423 56 F N 3.678 123.194 119.950 -0.723 0.000 2.540 56 F HA 0.642 5.169 4.527 -0.000 0.000 0.317 56 F C -0.917 174.467 175.800 -0.693 0.000 1.104 56 F CA -0.595 56.930 58.000 -0.792 0.000 0.913 56 F CB 1.946 40.123 39.000 -1.372 0.000 1.170 56 F HN 0.241 nan 8.300 nan 0.000 0.450 57 F N 2.580 122.494 119.950 -0.061 0.000 2.477 57 F HA 0.598 5.125 4.527 -0.000 0.000 0.335 57 F C 0.225 176.073 175.800 0.080 0.000 1.130 57 F CA -0.942 57.060 58.000 0.003 0.000 0.948 57 F CB 1.446 40.418 39.000 -0.047 0.000 1.154 57 F HN 0.279 nan 8.300 nan 0.000 0.439 58 R N 0.771 121.428 120.500 0.262 0.000 2.596 58 R HA 0.610 4.950 4.340 -0.000 0.000 0.267 58 R C 0.697 177.118 176.300 0.203 0.000 1.026 58 R CA -0.411 55.841 56.100 0.253 0.000 1.087 58 R CB 1.134 31.570 30.300 0.227 0.000 1.132 58 R HN 0.902 nan 8.270 nan 0.000 0.531 59 G N 1.268 110.173 108.800 0.175 0.000 2.221 59 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.265 59 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.265 59 G C 0.086 175.080 174.900 0.157 0.000 1.041 59 G CA -0.070 45.114 45.100 0.141 0.000 0.807 59 G HN 0.459 nan 8.290 nan 0.000 0.502 60 Q N 0.058 119.930 119.800 0.121 0.000 2.894 60 Q HA 0.215 4.555 4.340 -0.000 0.000 0.358 60 Q C 1.569 177.464 176.000 -0.176 0.000 1.155 60 Q CA 0.551 56.362 55.803 0.013 0.000 0.960 60 Q CB 0.368 29.061 28.738 -0.075 0.000 1.428 60 Q HN 0.458 nan 8.270 nan 0.000 0.437 61 T N 0.319 114.883 114.554 0.016 0.000 2.915 61 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 61 T C 1.530 176.201 174.700 -0.047 0.000 1.071 61 T CA 1.353 63.451 62.100 -0.002 0.000 1.132 61 T CB 0.024 68.928 68.868 0.060 0.000 0.878 61 T HN 0.605 nan 8.240 nan 0.000 0.479 62 H N -0.170 118.901 119.070 0.003 0.000 2.491 62 H HA 0.153 4.709 4.556 -0.000 0.000 0.290 62 H C 1.022 176.344 175.328 -0.010 0.000 1.050 62 H CA 0.142 56.188 56.048 -0.005 0.000 1.309 62 H CB -0.782 28.972 29.762 -0.013 0.000 1.392 62 H HN 0.335 nan 8.280 nan 0.000 0.554 63 L N 3.363 124.125 121.223 -0.768 0.000 2.410 63 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 63 L C -0.035 176.727 176.870 -0.180 0.000 1.152 63 L CA 0.159 54.722 54.840 -0.462 0.000 0.855 63 L CB 0.704 42.472 42.059 -0.486 0.000 1.129 63 L HN 0.467 nan 8.230 nan 0.000 0.463 64 D N 0.283 120.635 120.400 -0.079 0.000 2.689 64 D HA 0.208 4.848 4.640 -0.000 0.000 0.255 64 D C 0.251 176.537 176.300 -0.023 0.000 1.113 64 D CA -0.607 53.369 54.000 -0.040 0.000 1.115 64 D CB 0.749 41.542 40.800 -0.013 0.000 1.334 64 D HN 0.283 nan 8.370 nan 0.000 0.621 65 D N -1.249 119.145 120.400 -0.010 0.000 2.123 65 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 65 D C 2.263 178.568 176.300 0.007 0.000 0.992 65 D CA 2.616 56.615 54.000 -0.001 0.000 0.833 65 D CB -0.515 40.285 40.800 0.001 0.000 0.954 65 D HN 0.552 nan 8.370 nan 0.000 0.455 66 Q N 0.178 119.984 119.800 0.010 0.000 2.096 66 Q HA -0.034 4.306 4.340 -0.000 0.000 0.197 66 Q C 2.289 178.304 176.000 0.026 0.000 0.964 66 Q CA 1.669 57.481 55.803 0.015 0.000 0.838 66 Q CB -1.059 27.687 28.738 0.014 0.000 0.906 66 Q HN 0.247 nan 8.270 nan 0.000 0.444 67 S N -0.274 115.444 115.700 0.030 0.000 2.368 67 S HA -0.264 4.206 4.470 -0.000 0.000 0.225 67 S C 2.233 176.878 174.600 0.074 0.000 1.030 67 S CA 1.802 60.032 58.200 0.050 0.000 0.999 67 S CB -0.238 62.990 63.200 0.047 0.000 0.844 67 S HN 0.761 nan 8.310 nan 0.000 0.459 68 Q N 0.459 120.287 119.800 0.046 0.000 2.061 68 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 68 Q C 2.139 178.202 176.000 0.106 0.000 0.984 68 Q CA 1.840 57.691 55.803 0.081 0.000 0.846 68 Q CB -0.250 28.509 28.738 0.035 0.000 0.902 68 Q HN 0.598 nan 8.270 nan 0.000 0.421 69 E N -0.913 119.317 120.200 0.050 0.000 2.085 69 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 69 E C 1.859 178.465 176.600 0.010 0.000 0.994 69 E CA 1.056 57.467 56.400 0.020 0.000 0.801 69 E CB -0.218 29.486 29.700 0.007 0.000 0.743 69 E HN 0.597 nan 8.360 nan 0.000 0.453 70 G N 0.549 109.370 108.800 0.035 0.000 2.408 70 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 70 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 70 G C 1.347 176.266 174.900 0.031 0.000 1.150 70 G CA 0.408 45.522 45.100 0.024 0.000 0.776 70 G HN 0.283 nan 8.290 nan 0.000 0.542 71 F N 2.549 122.471 119.950 -0.047 0.000 2.134 71 F HA 0.101 4.628 4.527 -0.000 0.000 0.299 71 F C 2.654 178.410 175.800 -0.074 0.000 1.097 71 F CA 1.221 59.182 58.000 -0.065 0.000 1.264 71 F CB -0.314 38.634 39.000 -0.087 0.000 1.001 71 F HN 0.210 nan 8.300 nan 0.000 0.479 72 A N 0.370 123.004 122.820 -0.310 0.000 1.902 72 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 72 A C 2.234 179.610 177.584 -0.347 0.000 1.181 72 A CA 1.897 53.699 52.037 -0.392 0.000 0.623 72 A CB -1.003 17.910 19.000 -0.144 0.000 0.818 72 A HN 0.301 nan 8.150 nan 0.000 0.443 73 K N -0.342 119.925 120.400 -0.221 0.000 2.211 73 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 73 K C 1.782 178.266 176.600 -0.193 0.000 1.047 73 K CA 1.225 57.413 56.287 -0.164 0.000 0.935 73 K CB -0.862 31.578 32.500 -0.100 0.000 0.728 73 K HN 0.682 nan 8.250 nan 0.000 0.452 74 L N -0.123 120.937 121.223 -0.272 0.000 2.362 74 L HA 0.019 4.359 4.340 -0.000 0.000 0.219 74 L C 2.028 178.741 176.870 -0.262 0.000 1.134 74 L CA 1.022 55.714 54.840 -0.247 0.000 0.807 74 L CB -0.358 41.544 42.059 -0.262 0.000 0.927 74 L HN 0.204 nan 8.230 nan 0.000 0.447 75 L N -1.411 119.609 121.223 -0.338 0.000 2.463 75 L HA 0.325 4.665 4.340 -0.000 0.000 0.219 75 L C 1.002 177.765 176.870 -0.179 0.000 1.088 75 L CA 0.333 55.013 54.840 -0.265 0.000 0.849 75 L CB 0.200 42.061 42.059 -0.329 0.000 1.012 75 L HN 0.327 nan 8.230 nan 0.000 0.468 76 G N -0.337 108.361 108.800 -0.171 0.000 2.336 76 G HA2 0.122 4.082 3.960 -0.000 0.000 0.286 76 G HA3 0.122 4.082 3.960 -0.000 0.000 0.286 76 G C -1.611 173.219 174.900 -0.117 0.000 1.269 76 G CA -0.722 44.301 45.100 -0.128 0.000 0.873 76 G HN -0.053 nan 8.290 nan 0.000 0.494 77 E N 1.455 121.598 120.200 -0.097 0.000 2.081 77 E HA 0.389 4.739 4.350 -0.000 0.000 0.276 77 E C -2.413 174.141 176.600 -0.076 0.000 0.950 77 E CA -1.544 54.808 56.400 -0.080 0.000 0.776 77 E CB 1.976 31.637 29.700 -0.065 0.000 1.094 77 E HN 0.079 nan 8.360 nan 0.000 0.402 78 P HA -0.104 nan 4.420 nan 0.000 0.266 78 P C -0.175 177.099 177.300 -0.044 0.000 1.195 78 P CA -0.069 62.995 63.100 -0.059 0.000 0.768 78 P CB 0.517 32.187 31.700 -0.050 0.000 0.838 104 A N 2.274 125.002 122.820 -0.153 0.000 3.033 104 A HA 0.057 4.377 4.320 -0.000 0.000 0.250 104 A C 0.390 177.697 177.584 -0.461 0.000 1.633 104 A CA -0.313 51.564 52.037 -0.267 0.000 1.290 104 A CB -1.011 17.920 19.000 -0.115 0.000 1.048 104 A HN 0.769 nan 8.150 nan 0.000 0.648 105 N N -0.314 118.046 118.700 -0.566 0.000 3.259 105 N HA 0.231 4.971 4.740 -0.000 0.000 0.308 105 N C -0.322 174.464 175.510 -1.207 0.000 1.334 105 N CA 0.012 52.428 53.050 -1.057 0.000 1.202 105 N CB 0.299 38.426 38.487 -0.600 0.000 1.485 105 N HN 0.100 nan 8.380 nan 0.000 0.549 106 S N 0.358 115.435 115.700 -1.039 0.000 2.546 106 S HA 0.267 4.737 4.470 -0.000 0.000 0.272 106 S C -1.354 173.090 174.600 -0.259 0.000 1.140 106 S CA -0.871 56.985 58.200 -0.572 0.000 0.920 106 S CB 0.540 63.382 63.200 -0.597 0.000 1.083 106 S HN 0.461 nan 8.310 nan 0.000 0.476 107 W N 6.091 127.451 121.300 0.100 0.000 2.308 107 W HA 0.315 4.975 4.660 -0.000 0.000 0.324 107 W C 1.036 177.586 176.519 0.052 0.000 1.387 107 W CA 0.454 57.862 57.345 0.105 0.000 1.250 107 W CB 0.351 29.893 29.460 0.137 0.000 1.257 107 W HN 0.621 nan 8.180 nan 0.000 0.554 108 H N 0.243 119.341 119.070 0.047 0.000 3.014 108 H HA 0.480 5.035 4.556 -0.000 0.000 0.337 108 H C -1.366 173.930 175.328 -0.053 0.000 1.320 108 H CA -1.144 54.882 56.048 -0.036 0.000 1.128 108 H CB 0.975 30.603 29.762 -0.224 0.000 1.862 108 H HN 0.048 nan 8.280 nan 0.000 0.536 109 T N 1.846 116.471 114.554 0.118 0.000 2.824 109 T HA 0.161 4.511 4.350 -0.000 0.000 0.280 109 T C -0.415 174.468 174.700 0.306 0.000 0.995 109 T CA -0.696 61.466 62.100 0.103 0.000 1.009 109 T CB 0.898 69.771 68.868 0.008 0.000 0.955 109 T HN 0.396 nan 8.240 nan 0.000 0.452 110 D N 2.445 123.083 120.400 0.397 0.000 2.450 110 D HA 0.113 4.753 4.640 -0.000 0.000 0.247 110 D C 0.957 177.306 176.300 0.081 0.000 1.162 110 D CA 0.350 54.625 54.000 0.458 0.000 0.879 110 D CB 0.607 41.718 40.800 0.518 0.000 1.163 110 D HN 0.505 nan 8.370 nan 0.000 0.472 111 V N 1.971 121.819 119.914 -0.110 0.000 5.117 111 V HA -0.308 3.812 4.120 -0.000 0.000 0.285 111 V C 1.794 177.343 176.094 -0.907 0.000 0.490 111 V CA 1.603 63.388 62.300 -0.858 0.000 0.728 111 V CB -2.925 28.572 31.823 -0.543 0.000 0.597 111 V HN 0.800 nan 8.190 nan 0.000 1.265 112 T N -2.305 111.882 114.554 -0.612 0.000 3.163 112 T HA -0.001 4.349 4.350 -0.000 0.000 0.260 112 T C 1.085 175.716 174.700 -0.114 0.000 1.156 112 T CA 1.237 63.046 62.100 -0.485 0.000 1.072 112 T CB -0.532 68.065 68.868 -0.452 0.000 0.937 112 T HN 1.020 nan 8.240 nan 0.000 0.528 113 F N 2.202 122.068 119.950 -0.140 0.000 2.699 113 F HA 0.407 4.934 4.527 -0.000 0.000 0.298 113 F C 0.590 176.387 175.800 -0.004 0.000 1.154 113 F CA -1.048 56.944 58.000 -0.012 0.000 1.457 113 F CB -1.121 37.801 39.000 -0.129 0.000 1.106 113 F HN 0.179 nan 8.300 nan 0.000 0.585 114 V N -1.871 117.889 119.914 -0.256 0.000 2.975 114 V HA 0.422 4.542 4.120 -0.000 0.000 0.318 114 V C 1.049 177.205 176.094 0.103 0.000 1.077 114 V CA -0.831 61.402 62.300 -0.112 0.000 1.000 114 V CB 1.749 33.374 31.823 -0.330 0.000 1.066 114 V HN 0.138 nan 8.190 nan 0.000 0.452 115 E N 1.757 121.998 120.200 0.067 0.000 2.028 115 E HA 0.123 4.473 4.350 -0.000 0.000 0.191 115 E C 1.078 177.732 176.600 0.091 0.000 0.988 115 E CA 1.370 57.821 56.400 0.085 0.000 0.799 115 E CB 0.004 29.723 29.700 0.031 0.000 0.755 115 E HN 0.985 nan 8.360 nan 0.000 0.447 116 A N 1.006 123.814 122.820 -0.019 0.000 2.937 116 A HA 0.272 4.592 4.320 -0.000 0.000 0.338 116 A C -0.675 176.818 177.584 -0.153 0.000 1.273 116 A CA -0.648 51.305 52.037 -0.140 0.000 0.937 116 A CB -0.554 18.383 19.000 -0.105 0.000 1.133 116 A HN 0.290 nan 8.150 nan 0.000 0.491 117 Y N -0.076 120.166 120.300 -0.096 0.000 2.281 117 Y HA 0.627 5.177 4.550 -0.000 0.000 0.337 117 Y C -2.684 173.156 175.900 -0.100 0.000 1.304 117 Y CA -3.431 54.582 58.100 -0.144 0.000 1.465 117 Y CB -0.674 37.674 38.460 -0.188 0.000 1.350 117 Y HN 0.270 nan 8.280 nan 0.000 0.575 118 P HA 0.004 nan 4.420 nan 0.000 0.266 118 P C -0.161 177.177 177.300 0.063 0.000 1.195 118 P CA 0.113 63.248 63.100 0.058 0.000 0.768 118 P CB 0.640 32.388 31.700 0.081 0.000 0.838 119 K N 1.988 122.361 120.400 -0.045 0.000 2.361 119 K HA 0.415 4.735 4.320 -0.000 0.000 0.196 119 K C 0.259 176.836 176.600 -0.038 0.000 1.039 119 K CA 0.147 56.402 56.287 -0.054 0.000 1.001 119 K CB 0.377 32.809 32.500 -0.113 0.000 0.795 119 K HN 0.396 nan 8.250 nan 0.000 0.495 120 A N 0.139 122.892 122.820 -0.112 0.000 2.583 120 A HA 0.550 4.870 4.320 -0.000 0.000 0.292 120 A C -1.418 175.904 177.584 -0.436 0.000 1.045 120 A CA -0.833 51.034 52.037 -0.284 0.000 0.672 120 A CB 1.609 20.476 19.000 -0.221 0.000 1.283 120 A HN 0.075 nan 8.150 nan 0.000 0.419 121 S N -0.494 114.671 115.700 -0.892 0.000 2.599 121 S HA 0.802 5.272 4.470 -0.000 0.000 0.287 121 S C -1.000 173.170 174.600 -0.717 0.000 1.105 121 S CA -0.357 57.357 58.200 -0.810 0.000 0.899 121 S CB 1.339 63.922 63.200 -1.028 0.000 1.100 121 S HN 0.580 nan 8.310 nan 0.000 0.482 122 I N 2.403 122.777 120.570 -0.326 0.000 2.418 122 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 122 I C -1.346 174.779 176.117 0.013 0.000 1.008 122 I CA -0.471 60.773 61.300 -0.093 0.000 1.104 122 I CB 1.576 39.594 38.000 0.031 0.000 1.264 122 I HN 0.312 nan 8.210 nan 0.000 0.438 123 L N 7.398 128.723 121.223 0.170 0.000 2.381 123 L HA 0.590 4.929 4.340 -0.000 0.000 0.274 123 L C -0.678 176.360 176.870 0.280 0.000 0.988 123 L CA -0.304 54.691 54.840 0.259 0.000 0.824 123 L CB 1.515 43.889 42.059 0.525 0.000 1.263 123 L HN 0.587 nan 8.230 nan 0.000 0.410 124 R N 2.856 123.430 120.500 0.122 0.000 2.494 124 R HA 0.564 4.904 4.340 -0.000 0.000 0.305 124 R C -0.878 175.411 176.300 -0.019 0.000 0.959 124 R CA -0.401 55.769 56.100 0.116 0.000 0.864 124 R CB 1.727 32.057 30.300 0.051 0.000 1.159 124 R HN 0.704 nan 8.270 nan 0.000 0.446 125 S N 3.006 118.719 115.700 0.022 0.000 2.455 125 S HA 0.123 4.593 4.470 -0.000 0.000 0.278 125 S C 0.812 175.405 174.600 -0.012 0.000 1.216 125 S CA -0.675 57.470 58.200 -0.091 0.000 1.055 125 S CB 0.889 64.177 63.200 0.146 0.000 0.939 125 S HN 0.503 nan 8.310 nan 0.000 0.494 126 V N 5.613 125.492 119.914 -0.059 0.000 2.436 126 V HA 0.179 4.299 4.120 -0.000 0.000 0.240 126 V C 0.299 176.378 176.094 -0.024 0.000 1.040 126 V CA 0.595 62.877 62.300 -0.029 0.000 1.052 126 V CB 0.160 31.962 31.823 -0.036 0.000 0.707 126 V HN 0.710 nan 8.190 nan 0.000 0.469 127 V N 0.699 120.582 119.914 -0.051 0.000 2.444 127 V HA 0.820 4.940 4.120 -0.000 0.000 0.294 127 V C -0.341 175.708 176.094 -0.075 0.000 1.022 127 V CA -0.528 61.746 62.300 -0.043 0.000 0.850 127 V CB 1.259 33.059 31.823 -0.039 0.000 0.992 127 V HN 0.317 nan 8.190 nan 0.000 0.426 128 A N 6.480 129.279 122.820 -0.036 0.000 2.304 128 A HA 0.895 5.215 4.320 -0.000 0.000 0.314 128 A C -2.641 174.922 177.584 -0.036 0.000 1.187 128 A CA -1.704 50.312 52.037 -0.035 0.000 0.810 128 A CB 0.806 19.848 19.000 0.069 0.000 1.183 128 A HN 0.663 nan 8.150 nan 0.000 0.487 129 P HA 0.147 nan 4.420 nan 0.000 0.265 129 P C 1.019 178.318 177.300 -0.002 0.000 1.187 129 P CA 0.555 63.630 63.100 -0.042 0.000 0.766 129 P CB 0.873 32.522 31.700 -0.085 0.000 0.820 130 A N 2.432 125.260 122.820 0.013 0.000 1.972 130 A HA -0.002 4.317 4.320 -0.000 0.000 0.219 130 A C 0.900 178.493 177.584 0.014 0.000 1.169 130 A CA 1.705 53.750 52.037 0.013 0.000 0.635 130 A CB -0.595 18.413 19.000 0.014 0.000 0.810 130 A HN 0.631 nan 8.150 nan 0.000 0.446 131 S N -2.922 112.797 115.700 0.031 0.000 2.540 131 S HA 0.630 5.099 4.470 -0.000 0.000 0.275 131 S C 0.063 174.707 174.600 0.075 0.000 1.123 131 S CA 0.097 58.319 58.200 0.037 0.000 0.907 131 S CB 1.246 64.463 63.200 0.030 0.000 1.081 131 S HN 2.157 nan 8.310 nan 0.000 0.476 132 G N 0.910 109.755 108.800 0.074 0.000 2.782 132 G HA2 0.355 4.315 3.960 -0.000 0.000 0.228 132 G HA3 0.355 4.315 3.960 -0.000 0.000 0.228 132 G C 0.756 175.721 174.900 0.109 0.000 1.372 132 G CA 0.439 45.617 45.100 0.129 0.000 0.862 132 G HN 2.638 nan 8.290 nan 0.000 0.547 133 G N -1.285 107.620 108.800 0.175 0.000 2.141 133 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.231 133 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.231 133 G C 0.109 175.122 174.900 0.188 0.000 0.984 133 G CA 1.065 46.157 45.100 -0.014 0.000 0.660 133 G HN 1.297 nan 8.290 nan 0.000 0.525 134 D N 0.575 121.109 120.400 0.224 0.000 2.363 134 D HA 0.543 5.183 4.640 -0.000 0.000 0.240 134 D C 0.711 177.186 176.300 0.291 0.000 1.236 134 D CA 0.825 54.984 54.000 0.265 0.000 0.927 134 D CB 0.655 41.519 40.800 0.108 0.000 1.150 134 D HN 0.113 nan 8.370 nan 0.000 0.458 135 T N -0.085 114.641 114.554 0.286 0.000 2.876 135 T HA 0.543 4.893 4.350 -0.000 0.000 0.289 135 T C -0.509 174.116 174.700 -0.126 0.000 1.014 135 T CA -0.696 61.411 62.100 0.013 0.000 0.986 135 T CB 1.576 70.442 68.868 -0.003 0.000 1.021 135 T HN 0.016 nan 8.240 nan 0.000 0.458 136 V N 2.350 122.070 119.914 -0.323 0.000 2.628 136 V HA 0.586 4.705 4.120 -0.000 0.000 0.306 136 V C -0.833 175.154 176.094 -0.178 0.000 1.045 136 V CA -0.991 61.262 62.300 -0.078 0.000 0.905 136 V CB 1.943 33.709 31.823 -0.096 0.000 0.997 136 V HN 0.777 nan 8.190 nan 0.000 0.436 137 W N 1.614 123.069 121.300 0.258 0.000 2.761 137 W HA 0.807 5.467 4.660 -0.000 0.000 0.340 137 W C -0.240 176.482 176.519 0.338 0.000 1.072 137 W CA -0.774 56.738 57.345 0.279 0.000 1.215 137 W CB 2.526 32.063 29.460 0.129 0.000 1.420 137 W HN 0.656 nan 8.180 nan 0.000 0.519 138 A N 2.587 125.698 122.820 0.485 0.000 2.365 138 A HA 0.354 4.674 4.320 -0.000 0.000 0.318 138 A C -0.506 177.180 177.584 0.172 0.000 1.091 138 A CA -0.722 51.427 52.037 0.187 0.000 0.763 138 A CB 1.245 20.127 19.000 -0.197 0.000 1.248 138 A HN 0.517 nan 8.150 nan 0.000 0.442 139 N N 1.920 120.690 118.700 0.117 0.000 2.439 139 N HA 0.072 4.812 4.740 -0.000 0.000 0.243 139 N C 1.220 176.772 175.510 0.069 0.000 1.088 139 N CA 0.637 53.750 53.050 0.106 0.000 0.940 139 N CB 0.882 39.423 38.487 0.090 0.000 1.180 139 N HN 0.694 nan 8.380 nan 0.000 0.505 140 T N 0.171 114.775 114.554 0.083 0.000 3.072 140 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 140 T C 1.556 176.306 174.700 0.084 0.000 1.127 140 T CA 0.727 62.867 62.100 0.066 0.000 1.107 140 T CB 0.100 69.010 68.868 0.071 0.000 0.910 140 T HN 0.330 nan 8.240 nan 0.000 0.513 141 A N 1.459 124.328 122.820 0.082 0.000 1.903 141 A HA 0.591 4.911 4.320 -0.000 0.000 0.213 141 A C 2.745 180.391 177.584 0.103 0.000 1.185 141 A CA 1.097 53.183 52.037 0.082 0.000 0.628 141 A CB -1.189 17.835 19.000 0.040 0.000 0.830 141 A HN 0.652 nan 8.150 nan 0.000 0.446 142 A N 0.045 122.908 122.820 0.071 0.000 1.930 142 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 142 A C 2.452 180.064 177.584 0.048 0.000 1.175 142 A CA 1.878 53.948 52.037 0.055 0.000 0.627 142 A CB -0.898 18.129 19.000 0.044 0.000 0.815 142 A HN 0.953 nan 8.150 nan 0.000 0.443 143 A N -1.298 121.553 122.820 0.051 0.000 1.902 143 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 143 A C 2.139 179.725 177.584 0.003 0.000 1.181 143 A CA 1.658 53.715 52.037 0.033 0.000 0.623 143 A CB -0.866 18.149 19.000 0.025 0.000 0.818 143 A HN 0.745 nan 8.150 nan 0.000 0.443 144 Y N 0.406 120.671 120.300 -0.059 0.000 2.128 144 Y HA -0.201 4.348 4.550 -0.000 0.000 0.284 144 Y C 2.964 178.814 175.900 -0.083 0.000 1.154 144 Y CA 3.149 61.204 58.100 -0.075 0.000 1.149 144 Y CB -0.757 37.678 38.460 -0.043 0.000 0.976 144 Y HN 0.426 nan 8.280 nan 0.000 0.505 145 Q N 1.247 121.054 119.800 0.012 0.000 2.167 145 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 145 Q C 1.904 177.815 176.000 -0.149 0.000 0.970 145 Q CA 1.656 57.422 55.803 -0.062 0.000 0.855 145 Q CB -1.106 27.664 28.738 0.054 0.000 0.911 145 Q HN 0.861 nan 8.270 nan 0.000 0.438 146 E N -0.302 119.820 120.200 -0.130 0.000 2.482 146 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 146 E C 0.215 176.673 176.600 -0.237 0.000 1.047 146 E CA -0.316 56.007 56.400 -0.128 0.000 0.869 146 E CB -0.328 29.347 29.700 -0.042 0.000 0.836 146 E HN 0.599 nan 8.360 nan 0.000 0.520 147 L N 2.512 123.506 121.223 -0.382 0.000 2.453 147 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 147 L C -1.994 174.700 176.870 -0.294 0.000 1.182 147 L CA -2.057 52.511 54.840 -0.452 0.000 0.858 147 L CB -0.001 41.753 42.059 -0.508 0.000 1.120 147 L HN -0.097 nan 8.230 nan 0.000 0.474 148 P HA -0.006 nan 4.420 nan 0.000 0.266 148 P C 0.746 177.957 177.300 -0.148 0.000 1.193 148 P CA 0.408 63.426 63.100 -0.137 0.000 0.770 148 P CB 0.578 32.223 31.700 -0.091 0.000 0.836 149 E N 4.205 124.338 120.200 -0.111 0.000 2.097 149 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 149 E C -0.715 175.839 176.600 -0.077 0.000 1.000 149 E CA 1.997 58.338 56.400 -0.099 0.000 0.804 149 E CB -2.821 26.844 29.700 -0.059 0.000 0.740 149 E HN 0.550 nan 8.360 nan 0.000 0.454 150 P HA -0.072 nan 4.420 nan 0.000 0.217 150 P C 1.560 178.834 177.300 -0.042 0.000 1.150 150 P CA 0.883 63.963 63.100 -0.033 0.000 0.832 150 P CB 0.004 31.690 31.700 -0.023 0.000 0.787 151 L N -0.321 120.856 121.223 -0.077 0.000 2.093 151 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 151 L C 2.289 179.087 176.870 -0.120 0.000 1.085 151 L CA 1.703 56.487 54.840 -0.093 0.000 0.755 151 L CB -0.882 41.101 42.059 -0.126 0.000 0.904 151 L HN -0.183 nan 8.230 nan 0.000 0.435 152 R N -0.312 120.069 120.500 -0.199 0.000 2.091 152 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 152 R C 2.036 178.332 176.300 -0.006 0.000 1.136 152 R CA 1.870 57.823 56.100 -0.246 0.000 0.959 152 R CB -0.479 29.566 30.300 -0.426 0.000 0.856 152 R HN 0.528 nan 8.270 nan 0.000 0.437 153 E N 0.720 120.920 120.200 -0.000 0.000 2.077 153 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 153 E C 1.970 178.612 176.600 0.070 0.000 0.989 153 E CA 0.987 57.418 56.400 0.052 0.000 0.800 153 E CB -0.161 29.561 29.700 0.035 0.000 0.746 153 E HN 0.113 nan 8.360 nan 0.000 0.452 154 L N 1.116 122.366 121.223 0.046 0.000 2.017 154 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 154 L C 2.252 179.172 176.870 0.083 0.000 1.073 154 L CA 2.084 56.962 54.840 0.064 0.000 0.745 154 L CB -0.744 41.336 42.059 0.034 0.000 0.894 154 L HN 0.061 nan 8.230 nan 0.000 0.432 155 A N -0.641 122.222 122.820 0.071 0.000 1.940 155 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 155 A C 1.928 179.592 177.584 0.133 0.000 1.176 155 A CA 1.938 54.037 52.037 0.103 0.000 0.631 155 A CB -1.019 18.065 19.000 0.140 0.000 0.814 155 A HN 0.582 nan 8.150 nan 0.000 0.446 156 D N -0.481 120.018 120.400 0.166 0.000 2.315 156 D HA -0.116 4.524 4.640 -0.000 0.000 0.211 156 D C 1.593 177.974 176.300 0.135 0.000 0.977 156 D CA 1.367 55.449 54.000 0.137 0.000 0.894 156 D CB -0.122 40.766 40.800 0.146 0.000 0.910 156 D HN 0.556 nan 8.370 nan 0.000 0.490 157 K N -0.728 119.770 120.400 0.163 0.000 2.354 157 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 157 K C 0.573 177.370 176.600 0.327 0.000 1.038 157 K CA -0.078 56.348 56.287 0.232 0.000 1.052 157 K CB 0.789 33.409 32.500 0.201 0.000 0.861 157 K HN 0.035 nan 8.250 nan 0.000 0.535 158 L N 0.623 121.991 121.223 0.242 0.000 2.395 158 L HA 0.261 4.601 4.340 -0.000 0.000 0.269 158 L C -0.630 176.395 176.870 0.257 0.000 1.133 158 L CA -0.526 54.487 54.840 0.289 0.000 0.812 158 L CB 0.477 42.631 42.059 0.159 0.000 1.125 158 L HN -0.008 nan 8.230 nan 0.000 0.452 159 W N 1.019 122.427 121.300 0.181 0.000 2.761 159 W HA 0.714 5.374 4.660 -0.000 0.000 0.340 159 W C -0.376 176.269 176.519 0.209 0.000 1.072 159 W CA -0.295 57.163 57.345 0.189 0.000 1.215 159 W CB 1.923 31.478 29.460 0.158 0.000 1.420 159 W HN 0.440 nan 8.180 nan 0.000 0.519 160 A N 1.242 124.310 122.820 0.414 0.000 2.454 160 A HA 0.836 5.156 4.320 -0.000 0.000 0.302 160 A C -1.657 176.172 177.584 0.408 0.000 1.079 160 A CA -0.771 51.472 52.037 0.343 0.000 0.731 160 A CB 1.272 20.419 19.000 0.246 0.000 1.299 160 A HN 0.365 nan 8.150 nan 0.000 0.413 161 V N 3.131 123.207 119.914 0.270 0.000 2.383 161 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 161 V C -0.186 176.056 176.094 0.246 0.000 1.036 161 V CA -0.250 62.215 62.300 0.275 0.000 0.889 161 V CB 0.657 32.581 31.823 0.170 0.000 0.985 161 V HN 0.866 nan 8.190 nan 0.000 0.459 162 H N 2.649 121.862 119.070 0.239 0.000 2.499 162 H HA 0.689 5.245 4.556 -0.000 0.000 0.340 162 H C -0.217 175.273 175.328 0.270 0.000 1.148 162 H CA -0.359 55.861 56.048 0.285 0.000 1.215 162 H CB 2.205 32.199 29.762 0.387 0.000 1.529 162 H HN 0.638 nan 8.280 nan 0.000 0.510 163 S N 0.671 116.590 115.700 0.364 0.000 2.537 163 S HA 0.065 4.535 4.470 -0.000 0.000 0.270 163 S C 0.106 174.763 174.600 0.094 0.000 1.142 163 S CA -0.929 57.399 58.200 0.213 0.000 0.870 163 S CB 0.947 64.214 63.200 0.111 0.000 1.112 163 S HN 0.924 nan 8.310 nan 0.000 0.466 164 N N 0.981 119.524 118.700 -0.261 0.000 2.280 164 N HA 0.234 4.974 4.740 -0.000 0.000 0.192 164 N C 0.544 175.943 175.510 -0.185 0.000 1.109 164 N CA 0.143 52.880 53.050 -0.522 0.000 0.855 164 N CB -0.036 37.581 38.487 -1.451 0.000 0.974 164 N HN 0.751 nan 8.380 nan 0.000 0.482 193 E N 1.703 122.061 120.200 0.263 0.000 2.263 193 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 193 E C -1.414 175.311 176.600 0.208 0.000 0.884 193 E CA -0.881 55.651 56.400 0.220 0.000 0.766 193 E CB 2.706 32.487 29.700 0.136 0.000 1.196 193 E HN 0.505 nan 8.360 nan 0.000 0.416 194 T N 1.898 116.577 114.554 0.208 0.000 2.900 194 T HA 0.300 4.650 4.350 -0.000 0.000 0.295 194 T C -0.759 173.991 174.700 0.083 0.000 1.044 194 T CA -0.807 61.338 62.100 0.075 0.000 0.995 194 T CB 1.594 70.432 68.868 -0.051 0.000 1.072 194 T HN 0.310 nan 8.240 nan 0.000 0.473 195 E N 2.134 122.370 120.200 0.060 0.000 2.134 195 E HA 0.318 4.667 4.350 -0.000 0.000 0.278 195 E C -0.605 176.120 176.600 0.208 0.000 0.959 195 E CA -0.744 55.817 56.400 0.267 0.000 0.783 195 E CB 0.833 30.739 29.700 0.343 0.000 1.095 195 E HN 0.498 nan 8.360 nan 0.000 0.399 196 H N 2.724 121.976 119.070 0.302 0.000 2.621 196 H HA 0.321 4.877 4.556 -0.000 0.000 0.360 196 H C -2.258 172.787 175.328 -0.472 0.000 1.163 196 H CA -2.265 53.746 56.048 -0.061 0.000 1.194 196 H CB 1.715 31.385 29.762 -0.153 0.000 1.649 196 H HN 0.358 nan 8.280 nan 0.000 0.532 197 P HA -0.022 nan 4.420 nan 0.000 0.271 197 P C 0.916 177.993 177.300 -0.373 0.000 1.218 197 P CA -0.104 62.268 63.100 -1.212 0.000 0.780 197 P CB 1.540 32.596 31.700 -1.075 0.000 0.901 198 V N 2.299 122.076 119.914 -0.228 0.000 2.548 198 V HA -0.094 4.025 4.120 -0.000 0.000 0.249 198 V C 1.158 177.225 176.094 -0.044 0.000 1.055 198 V CA 1.397 63.682 62.300 -0.025 0.000 1.065 198 V CB -0.039 31.808 31.823 0.040 0.000 0.681 198 V HN 0.331 nan 8.190 nan 0.000 0.462 199 V N 1.192 121.039 119.914 -0.111 0.000 2.384 199 V HA 0.420 4.540 4.120 -0.000 0.000 0.287 199 V C 0.046 176.034 176.094 -0.176 0.000 1.020 199 V CA -0.661 61.553 62.300 -0.143 0.000 0.850 199 V CB 1.573 33.299 31.823 -0.161 0.000 0.987 199 V HN 0.384 nan 8.190 nan 0.000 0.436 200 R N 3.732 124.140 120.500 -0.153 0.000 2.460 200 R HA 0.691 5.031 4.340 -0.000 0.000 0.303 200 R C -1.428 174.802 176.300 -0.118 0.000 0.968 200 R CA -0.525 55.503 56.100 -0.120 0.000 0.889 200 R CB 1.887 32.147 30.300 -0.068 0.000 1.123 200 R HN 0.503 nan 8.270 nan 0.000 0.455 201 V N 5.103 124.962 119.914 -0.092 0.000 2.368 201 V HA 0.104 4.224 4.120 -0.000 0.000 0.266 201 V C 0.446 176.533 176.094 -0.011 0.000 1.045 201 V CA -0.580 61.684 62.300 -0.059 0.000 0.899 201 V CB 0.682 32.476 31.823 -0.048 0.000 1.006 201 V HN 0.716 nan 8.190 nan 0.000 0.470 202 H N 9.289 128.314 119.070 -0.074 0.000 3.004 202 H HA 0.073 4.629 4.556 -0.000 0.000 0.316 202 H C -1.469 173.828 175.328 -0.051 0.000 1.014 202 H CA -1.225 54.790 56.048 -0.055 0.000 1.454 202 H CB 1.825 31.560 29.762 -0.044 0.000 1.472 202 H HN 0.408 nan 8.280 nan 0.000 0.571 203 P HA -0.119 nan 4.420 nan 0.000 0.226 203 P C 1.147 178.486 177.300 0.064 0.000 1.153 203 P CA 0.732 63.805 63.100 -0.044 0.000 0.777 203 P CB 0.611 32.230 31.700 -0.135 0.000 0.794 204 I N -0.064 120.669 120.570 0.272 0.000 2.899 204 I HA -0.027 4.143 4.170 -0.000 0.000 0.257 204 I C 2.352 178.538 176.117 0.116 0.000 1.115 204 I CA 1.357 62.772 61.300 0.190 0.000 1.451 204 I CB -1.802 36.322 38.000 0.207 0.000 1.251 204 I HN 0.028 nan 8.210 nan 0.000 0.456 205 S N 0.495 116.251 115.700 0.094 0.000 2.478 205 S HA 0.181 4.650 4.470 -0.000 0.000 0.222 205 S C 1.841 176.426 174.600 -0.025 0.000 1.008 205 S CA 0.636 58.787 58.200 -0.082 0.000 0.928 205 S CB 0.045 63.066 63.200 -0.299 0.000 0.781 205 S HN 0.580 nan 8.310 nan 0.000 0.518 206 G N 1.146 109.971 108.800 0.042 0.000 2.189 206 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 206 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 206 G C -0.164 174.733 174.900 -0.005 0.000 0.975 206 G CA 0.434 45.546 45.100 0.020 0.000 0.644 206 G HN 0.632 nan 8.290 nan 0.000 0.537 207 E N 0.592 120.777 120.200 -0.025 0.000 2.384 207 E HA 0.346 4.696 4.350 -0.000 0.000 0.266 207 E C 0.779 177.346 176.600 -0.056 0.000 1.012 207 E CA -0.287 56.085 56.400 -0.045 0.000 0.901 207 E CB 0.515 30.168 29.700 -0.078 0.000 0.967 207 E HN 0.368 nan 8.360 nan 0.000 0.435 208 R N 1.192 121.602 120.500 -0.149 0.000 2.390 208 R HA 0.490 4.830 4.340 -0.000 0.000 0.291 208 R C -0.623 175.487 176.300 -0.316 0.000 1.070 208 R CA -0.258 55.623 56.100 -0.364 0.000 1.014 208 R CB 1.184 30.995 30.300 -0.816 0.000 1.007 208 R HN 0.453 nan 8.270 nan 0.000 0.466 209 A N 3.481 126.157 122.820 -0.239 0.000 2.449 209 A HA 0.445 4.764 4.320 -0.000 0.000 0.302 209 A C -0.739 176.815 177.584 -0.050 0.000 1.048 209 A CA -0.805 51.193 52.037 -0.065 0.000 0.708 209 A CB 1.146 20.168 19.000 0.035 0.000 1.274 209 A HN 0.598 nan 8.150 nan 0.000 0.410 210 L N 1.462 122.709 121.223 0.039 0.000 2.416 210 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 210 L C 0.308 177.205 176.870 0.045 0.000 1.161 210 L CA 0.213 55.082 54.840 0.049 0.000 0.845 210 L CB 0.714 42.807 42.059 0.057 0.000 1.119 210 L HN 0.720 nan 8.230 nan 0.000 0.464 211 Q N 4.863 124.696 119.800 0.055 0.000 2.523 211 Q HA 0.493 4.833 4.340 -0.000 0.000 0.251 211 Q C -0.685 175.439 176.000 0.207 0.000 1.033 211 Q CA -0.148 55.705 55.803 0.083 0.000 0.746 211 Q CB 1.529 30.278 28.738 0.018 0.000 1.189 211 Q HN 0.633 nan 8.270 nan 0.000 0.508 212 L N -0.225 121.122 121.223 0.206 0.000 3.080 212 L HA 0.756 5.096 4.340 -0.000 0.000 0.223 212 L C 0.518 177.576 176.870 0.314 0.000 1.949 212 L CA -0.608 54.393 54.840 0.268 0.000 2.355 212 L CB 0.413 42.528 42.059 0.092 0.000 2.276 212 L HN 0.691 nan 8.230 nan 0.000 0.601 213 G N -0.868 108.131 108.800 0.332 0.000 2.757 213 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.638 213 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.638 213 G C -0.011 175.098 174.900 0.348 0.000 1.344 213 G CA 0.611 45.916 45.100 0.342 0.000 0.855 213 G HN 0.903 nan 8.290 nan 0.000 0.537 214 H N -0.426 118.704 119.070 0.100 0.000 2.426 214 H HA 0.002 4.558 4.556 -0.000 0.000 0.298 214 H C 2.241 177.463 175.328 -0.177 0.000 1.107 214 H CA 2.870 58.856 56.048 -0.104 0.000 1.298 214 H CB -0.190 29.386 29.762 -0.309 0.000 1.377 214 H HN 0.424 nan 8.280 nan 0.000 0.519 215 F N -0.095 119.908 119.950 0.088 0.000 2.748 215 F HA 0.081 4.608 4.527 -0.000 0.000 0.299 215 F C 0.808 176.546 175.800 -0.103 0.000 1.154 215 F CA 0.066 58.094 58.000 0.048 0.000 1.446 215 F CB -0.267 38.945 39.000 0.354 0.000 1.112 215 F HN -0.079 nan 8.300 nan 0.000 0.584 216 V N 1.168 120.997 119.914 -0.141 0.000 2.479 216 V HA 0.178 4.298 4.120 -0.000 0.000 0.281 216 V C 1.169 177.074 176.094 -0.314 0.000 1.031 216 V CA 0.587 62.660 62.300 -0.377 0.000 1.038 216 V CB 0.472 32.083 31.823 -0.353 0.000 0.981 216 V HN 0.358 nan 8.190 nan 0.000 0.478 217 K N 5.716 126.007 120.400 -0.181 0.000 2.128 217 K HA 0.229 4.549 4.320 -0.000 0.000 0.202 217 K C 0.863 177.375 176.600 -0.147 0.000 1.050 217 K CA 1.255 57.457 56.287 -0.141 0.000 0.966 217 K CB 0.171 32.647 32.500 -0.039 0.000 0.759 217 K HN 0.891 nan 8.250 nan 0.000 0.454 218 R N -1.470 118.977 120.500 -0.089 0.000 2.765 218 R HA 0.459 4.799 4.340 -0.000 0.000 0.277 218 R C -1.665 174.671 176.300 0.061 0.000 1.028 218 R CA -0.901 55.181 56.100 -0.030 0.000 0.860 218 R CB 0.497 30.810 30.300 0.022 0.000 1.270 218 R HN -0.048 nan 8.270 nan 0.000 0.484 219 I N 1.864 122.503 120.570 0.115 0.000 2.325 219 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 219 I C 0.396 176.694 176.117 0.302 0.000 1.019 219 I CA -0.544 60.875 61.300 0.200 0.000 1.302 219 I CB 1.152 39.225 38.000 0.121 0.000 1.401 219 I HN 0.576 nan 8.210 nan 0.000 0.485 220 K N 3.820 124.411 120.400 0.318 0.000 2.451 220 K HA 0.251 4.571 4.320 -0.000 0.000 0.280 220 K C 0.979 177.753 176.600 0.289 0.000 1.020 220 K CA 0.823 57.270 56.287 0.267 0.000 1.008 220 K CB 0.495 33.148 32.500 0.254 0.000 0.917 220 K HN 0.978 nan 8.250 nan 0.000 0.478 221 G N 2.324 111.196 108.800 0.119 0.000 2.157 221 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.239 221 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.239 221 G C -0.823 173.834 174.900 -0.405 0.000 0.982 221 G CA -0.227 44.805 45.100 -0.114 0.000 0.650 221 G HN 0.536 nan 8.290 nan 0.000 0.527 222 Y N 0.868 121.209 120.300 0.067 0.000 2.536 222 Y HA 0.643 5.192 4.550 -0.000 0.000 0.347 222 Y C 0.947 176.879 175.900 0.053 0.000 1.000 222 Y CA -0.430 57.710 58.100 0.066 0.000 1.051 222 Y CB 1.749 40.259 38.460 0.083 0.000 1.259 222 Y HN 0.424 nan 8.280 nan 0.000 0.468 223 S N 1.197 116.996 115.700 0.166 0.000 2.572 223 S HA -0.011 4.459 4.470 -0.000 0.000 0.267 223 S C 1.090 175.771 174.600 0.134 0.000 1.361 223 S CA -0.465 57.807 58.200 0.119 0.000 1.009 223 S CB 0.480 63.740 63.200 0.100 0.000 0.888 223 S HN 0.796 nan 8.310 nan 0.000 0.553 224 L N 1.823 123.095 121.223 0.081 0.000 2.012 224 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 224 L C 2.710 179.608 176.870 0.047 0.000 1.073 224 L CA 2.430 57.300 54.840 0.051 0.000 0.748 224 L CB -1.275 40.798 42.059 0.023 0.000 0.891 224 L HN 0.960 nan 8.230 nan 0.000 0.431 225 A N -0.886 121.973 122.820 0.065 0.000 1.877 225 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 225 A C 1.989 179.655 177.584 0.136 0.000 1.186 225 A CA 1.999 54.078 52.037 0.070 0.000 0.620 225 A CB -0.835 18.233 19.000 0.114 0.000 0.822 225 A HN 0.514 nan 8.150 nan 0.000 0.443 226 D N -0.777 119.736 120.400 0.189 0.000 2.117 226 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 226 D C 2.286 178.674 176.300 0.146 0.000 0.982 226 D CA 1.481 55.617 54.000 0.226 0.000 0.828 226 D CB -0.423 40.552 40.800 0.292 0.000 0.967 226 D HN 0.384 nan 8.370 nan 0.000 0.464 227 S N 0.084 115.865 115.700 0.135 0.000 2.365 227 S HA -0.253 4.216 4.470 -0.000 0.000 0.225 227 S C 1.887 176.531 174.600 0.074 0.000 1.039 227 S CA 1.510 59.761 58.200 0.084 0.000 1.033 227 S CB -0.141 63.120 63.200 0.101 0.000 0.887 227 S HN 0.236 nan 8.310 nan 0.000 0.447 228 Q N -0.613 119.202 119.800 0.026 0.000 2.084 228 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 228 Q C 2.243 178.253 176.000 0.016 0.000 0.978 228 Q CA 1.759 57.553 55.803 -0.014 0.000 0.844 228 Q CB -0.285 28.374 28.738 -0.133 0.000 0.898 228 Q HN 0.681 nan 8.270 nan 0.000 0.426 229 H N 0.119 119.234 119.070 0.076 0.000 2.357 229 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 229 H C 2.173 177.527 175.328 0.043 0.000 1.082 229 H CA 1.118 57.199 56.048 0.055 0.000 1.342 229 H CB -0.046 29.738 29.762 0.037 0.000 1.389 229 H HN 0.227 nan 8.280 nan 0.000 0.511 230 L N -0.488 120.821 121.223 0.143 0.000 2.056 230 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 230 L C 2.525 179.437 176.870 0.070 0.000 1.078 230 L CA 0.846 55.714 54.840 0.048 0.000 0.749 230 L CB -0.519 41.490 42.059 -0.082 0.000 0.901 230 L HN 0.096 nan 8.230 nan 0.000 0.433 231 F N 1.107 121.043 119.950 -0.023 0.000 2.095 231 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 231 F C 2.479 178.277 175.800 -0.004 0.000 1.104 231 F CA 1.516 59.506 58.000 -0.016 0.000 1.232 231 F CB -0.289 38.696 39.000 -0.025 0.000 0.987 231 F HN 0.006 nan 8.300 nan 0.000 0.475 232 A N -0.355 122.529 122.820 0.108 0.000 1.940 232 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 232 A C 2.318 179.861 177.584 -0.069 0.000 1.176 232 A CA 1.970 54.012 52.037 0.009 0.000 0.631 232 A CB -1.380 17.671 19.000 0.085 0.000 0.814 232 A HN 0.306 nan 8.150 nan 0.000 0.446 233 V N -0.054 119.852 119.914 -0.013 0.000 2.307 233 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 233 V C 2.572 178.679 176.094 0.021 0.000 1.045 233 V CA 1.993 64.301 62.300 0.014 0.000 1.024 233 V CB -0.648 31.204 31.823 0.049 0.000 0.651 233 V HN 0.571 nan 8.190 nan 0.000 0.449 234 L N -0.624 120.558 121.223 -0.068 0.000 2.044 234 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 234 L C 2.615 179.374 176.870 -0.185 0.000 1.075 234 L CA 1.586 56.377 54.840 -0.082 0.000 0.747 234 L CB -0.664 41.333 42.059 -0.104 0.000 0.903 234 L HN 0.328 nan 8.230 nan 0.000 0.435 235 Q N 0.708 120.241 119.800 -0.444 0.000 2.181 235 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 235 Q C 2.023 177.809 176.000 -0.357 0.000 0.980 235 Q CA 1.855 57.336 55.803 -0.536 0.000 0.862 235 Q CB -0.464 27.645 28.738 -1.047 0.000 0.905 235 Q HN 0.410 nan 8.270 nan 0.000 0.429 236 G N -0.920 107.717 108.800 -0.273 0.000 2.443 236 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 236 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 236 G C 1.207 175.933 174.900 -0.290 0.000 1.131 236 G CA 0.707 45.653 45.100 -0.256 0.000 0.775 236 G HN 0.437 nan 8.290 nan 0.000 0.547 237 H N -0.114 118.844 119.070 -0.187 0.000 2.428 237 H HA 0.009 4.565 4.556 -0.000 0.000 0.296 237 H C 2.779 177.998 175.328 -0.183 0.000 1.062 237 H CA 1.085 57.040 56.048 -0.155 0.000 1.350 237 H CB 0.031 29.719 29.762 -0.123 0.000 1.403 237 H HN 0.191 nan 8.280 nan 0.000 0.533 238 V N 0.904 120.740 119.914 -0.130 0.000 2.287 238 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 238 V C 2.506 178.367 176.094 -0.389 0.000 1.053 238 V CA 2.407 64.570 62.300 -0.228 0.000 1.027 238 V CB -0.689 30.968 31.823 -0.276 0.000 0.646 238 V HN 0.587 nan 8.190 nan 0.000 0.447 239 T N -2.515 111.728 114.554 -0.518 0.000 3.086 239 T HA 0.111 4.461 4.350 -0.000 0.000 0.250 239 T C 0.876 175.375 174.700 -0.335 0.000 1.074 239 T CA -0.319 61.360 62.100 -0.702 0.000 0.988 239 T CB -0.214 68.103 68.868 -0.918 0.000 0.988 239 T HN 0.325 nan 8.240 nan 0.000 0.530 240 R N 1.017 121.373 120.500 -0.240 0.000 2.583 240 R HA 0.131 4.471 4.340 -0.000 0.000 0.274 240 R C 1.197 177.441 176.300 -0.093 0.000 0.998 240 R CA -0.131 55.877 56.100 -0.154 0.000 1.081 240 R CB 0.153 30.368 30.300 -0.142 0.000 0.940 240 R HN 0.335 nan 8.270 nan 0.000 0.413 241 L N 3.339 124.530 121.223 -0.054 0.000 2.079 241 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 241 L C 1.778 178.654 176.870 0.009 0.000 1.081 241 L CA 1.503 56.338 54.840 -0.009 0.000 0.752 241 L CB -0.232 41.826 42.059 -0.003 0.000 0.896 241 L HN 0.712 nan 8.230 nan 0.000 0.433 242 E N -0.088 120.110 120.200 -0.002 0.000 2.267 242 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 242 E C 1.299 177.914 176.600 0.026 0.000 0.998 242 E CA 0.752 57.160 56.400 0.013 0.000 0.830 242 E CB -0.144 29.560 29.700 0.006 0.000 0.751 242 E HN 0.371 nan 8.360 nan 0.000 0.491 243 N N 0.090 118.797 118.700 0.012 0.000 2.268 243 N HA 0.021 4.761 4.740 -0.000 0.000 0.204 243 N C -0.434 175.113 175.510 0.062 0.000 1.124 243 N CA 0.384 53.449 53.050 0.025 0.000 0.838 243 N CB 0.636 39.117 38.487 -0.010 0.000 0.994 243 N HN 0.180 nan 8.380 nan 0.000 0.489 244 T N -3.139 111.470 114.554 0.092 0.000 2.916 244 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 244 T C -0.474 174.351 174.700 0.208 0.000 1.055 244 T CA -0.843 61.366 62.100 0.183 0.000 1.009 244 T CB 2.477 71.472 68.868 0.212 0.000 1.118 244 T HN -0.211 nan 8.240 nan 0.000 0.497 245 V N 1.091 121.188 119.914 0.305 0.000 2.709 245 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 245 V C -0.847 175.471 176.094 0.372 0.000 1.062 245 V CA -1.095 61.384 62.300 0.299 0.000 0.901 245 V CB 1.911 33.935 31.823 0.334 0.000 1.003 245 V HN 1.121 nan 8.190 nan 0.000 0.425 246 R N 6.419 127.064 120.500 0.243 0.000 2.387 246 R HA 0.398 4.737 4.340 -0.000 0.000 0.314 246 R C -1.452 174.936 176.300 0.147 0.000 0.958 246 R CA -0.645 55.575 56.100 0.200 0.000 0.846 246 R CB 1.210 31.558 30.300 0.080 0.000 1.147 246 R HN 0.835 nan 8.270 nan 0.000 0.447 247 W N 6.785 128.049 121.300 -0.060 0.000 2.417 247 W HA 0.342 5.002 4.660 -0.000 0.000 0.315 247 W C -0.926 175.397 176.519 -0.327 0.000 1.045 247 W CA -1.058 56.069 57.345 -0.364 0.000 1.221 247 W CB 1.302 30.422 29.460 -0.567 0.000 1.309 247 W HN 0.527 nan 8.180 nan 0.000 0.453 248 R N 5.464 125.465 120.500 -0.832 0.000 2.216 248 R HA 0.152 4.492 4.340 -0.000 0.000 0.332 248 R C -0.889 175.036 176.300 -0.626 0.000 1.056 248 R CA -0.318 55.455 56.100 -0.545 0.000 0.901 248 R CB 0.417 30.477 30.300 -0.401 0.000 1.039 248 R HN 0.409 nan 8.270 nan 0.000 0.456 249 W N 3.186 124.415 121.300 -0.118 0.000 2.261 249 W HA 0.210 4.870 4.660 -0.000 0.000 0.323 249 W C 0.206 176.734 176.519 0.015 0.000 1.243 249 W CA -0.153 57.250 57.345 0.096 0.000 1.210 249 W CB 0.807 30.380 29.460 0.188 0.000 1.149 249 W HN 0.421 nan 8.180 nan 0.000 0.562 250 E N 1.491 121.903 120.200 0.355 0.000 2.256 250 E HA 0.555 4.905 4.350 -0.000 0.000 0.267 250 E C -0.506 176.253 176.600 0.266 0.000 0.892 250 E CA -1.152 55.379 56.400 0.219 0.000 0.775 250 E CB 1.729 31.503 29.700 0.123 0.000 1.207 250 E HN 0.487 nan 8.360 nan 0.000 0.420 251 A N 1.259 124.176 122.820 0.161 0.000 2.584 251 A HA 0.338 4.658 4.320 -0.000 0.000 0.239 251 A C 1.218 178.891 177.584 0.149 0.000 1.043 251 A CA 1.202 53.316 52.037 0.128 0.000 0.756 251 A CB -0.622 18.419 19.000 0.068 0.000 0.963 251 A HN 0.909 nan 8.150 nan 0.000 0.511 252 G N 1.959 110.847 108.800 0.147 0.000 2.175 252 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 252 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 252 G C -0.072 174.955 174.900 0.212 0.000 0.982 252 G CA 0.300 45.477 45.100 0.128 0.000 0.641 252 G HN 0.852 nan 8.290 nan 0.000 0.527 253 D N 0.259 120.874 120.400 0.358 0.000 2.345 253 D HA 0.524 5.164 4.640 -0.000 0.000 0.247 253 D C 0.285 176.892 176.300 0.511 0.000 1.108 253 D CA 0.206 54.496 54.000 0.483 0.000 0.894 253 D CB 1.805 43.058 40.800 0.755 0.000 1.203 253 D HN 0.192 nan 8.370 nan 0.000 0.430 254 V N 1.461 121.612 119.914 0.394 0.000 2.531 254 V HA 0.684 4.804 4.120 -0.000 0.000 0.301 254 V C -0.057 176.217 176.094 0.300 0.000 1.034 254 V CA -0.879 61.639 62.300 0.364 0.000 0.865 254 V CB 1.682 33.603 31.823 0.163 0.000 0.995 254 V HN 0.666 nan 8.190 nan 0.000 0.424 255 A N 6.033 129.066 122.820 0.355 0.000 2.337 255 A HA 0.950 5.270 4.320 -0.000 0.000 0.329 255 A C -0.823 176.825 177.584 0.108 0.000 1.146 255 A CA -0.570 51.485 52.037 0.031 0.000 0.800 255 A CB 0.925 19.997 19.000 0.119 0.000 1.220 255 A HN 0.765 nan 8.150 nan 0.000 0.472 256 I N 1.589 122.093 120.570 -0.111 0.000 2.466 256 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 256 I C -0.951 175.097 176.117 -0.114 0.000 1.026 256 I CA -0.343 60.911 61.300 -0.075 0.000 1.078 256 I CB 1.599 39.618 38.000 0.032 0.000 1.249 256 I HN 0.938 nan 8.210 nan 0.000 0.429 257 W N 4.496 125.693 121.300 -0.172 0.000 2.864 257 W HA 0.582 5.242 4.660 -0.000 0.000 0.343 257 W C -0.923 175.592 176.519 -0.008 0.000 1.109 257 W CA -0.959 56.282 57.345 -0.173 0.000 1.192 257 W CB 0.612 29.995 29.460 -0.127 0.000 1.426 257 W HN 0.289 nan 8.180 nan 0.000 0.529 258 D N 2.142 122.686 120.400 0.240 0.000 2.422 258 D HA 0.020 4.660 4.640 -0.000 0.000 0.227 258 D C 0.588 177.108 176.300 0.367 0.000 1.190 258 D CA 0.102 54.228 54.000 0.210 0.000 0.905 258 D CB 0.413 41.328 40.800 0.192 0.000 1.034 258 D HN 0.622 nan 8.370 nan 0.000 0.507 259 N N 3.007 121.919 118.700 0.354 0.000 2.520 259 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 259 N C 1.269 177.020 175.510 0.401 0.000 1.068 259 N CA 0.758 54.103 53.050 0.491 0.000 0.911 259 N CB 0.202 38.949 38.487 0.435 0.000 0.961 259 N HN 0.321 nan 8.380 nan 0.000 0.446 260 R N -0.934 119.736 120.500 0.283 0.000 2.236 260 R HA 0.147 4.486 4.340 -0.000 0.000 0.208 260 R C 0.513 176.956 176.300 0.237 0.000 1.036 260 R CA 1.036 57.267 56.100 0.217 0.000 1.001 260 R CB 0.259 30.538 30.300 -0.034 0.000 0.896 260 R HN 0.148 nan 8.270 nan 0.000 0.464 261 A N 0.799 123.781 122.820 0.269 0.000 2.568 261 A HA 0.177 4.497 4.320 -0.000 0.000 0.287 261 A C -0.058 177.655 177.584 0.214 0.000 0.967 261 A CA -0.351 51.819 52.037 0.221 0.000 1.004 261 A CB 0.446 19.571 19.000 0.207 0.000 1.233 261 A HN 0.197 nan 8.150 nan 0.000 0.513 262 T N -3.368 111.346 114.554 0.268 0.000 2.816 262 T HA 0.723 5.072 4.350 -0.000 0.000 0.299 262 T C -0.861 173.998 174.700 0.265 0.000 1.230 262 T CA -0.639 61.636 62.100 0.292 0.000 1.007 262 T CB 1.626 70.749 68.868 0.426 0.000 1.289 262 T HN 0.201 nan 8.240 nan 0.000 0.508 263 Q N 0.106 120.056 119.800 0.248 0.000 2.496 263 Q HA 0.576 4.916 4.340 -0.000 0.000 0.286 263 Q C -0.944 175.195 176.000 0.232 0.000 1.103 263 Q CA -1.138 54.772 55.803 0.177 0.000 0.813 263 Q CB 2.143 31.002 28.738 0.202 0.000 1.444 263 Q HN 0.924 nan 8.270 nan 0.000 0.443 264 H N -1.101 117.867 119.070 -0.169 0.000 2.990 264 H HA 0.539 5.094 4.556 -0.000 0.000 0.343 264 H C -1.864 173.083 175.328 -0.635 0.000 1.270 264 H CA -0.766 54.942 56.048 -0.568 0.000 1.118 264 H CB 1.541 30.502 29.762 -1.335 0.000 1.861 264 H HN 0.717 nan 8.280 nan 0.000 0.544 265 Y N 0.698 120.454 120.300 -0.907 0.000 2.358 265 Y HA 0.540 5.090 4.550 -0.000 0.000 0.324 265 Y C -1.622 173.949 175.900 -0.548 0.000 1.123 265 Y CA -0.582 56.985 58.100 -0.889 0.000 1.067 265 Y CB 1.600 39.027 38.460 -1.722 0.000 1.230 265 Y HN 1.021 nan 8.280 nan 0.000 0.429 266 A N 5.739 128.392 122.820 -0.278 0.000 2.269 266 A HA 0.610 4.929 4.320 -0.000 0.000 0.302 266 A C -0.927 176.654 177.584 -0.006 0.000 1.266 266 A CA -0.545 51.443 52.037 -0.082 0.000 0.894 266 A CB -0.033 18.937 19.000 -0.049 0.000 1.147 266 A HN 0.573 nan 8.150 nan 0.000 0.537 267 V N 3.160 123.183 119.914 0.182 0.000 2.521 267 V HA 0.060 4.179 4.120 -0.000 0.000 0.286 267 V C 0.382 176.607 176.094 0.219 0.000 1.034 267 V CA 0.132 62.581 62.300 0.248 0.000 1.045 267 V CB 1.049 32.986 31.823 0.189 0.000 0.974 267 V HN 0.881 nan 8.190 nan 0.000 0.480 268 D N 3.990 124.453 120.400 0.105 0.000 2.638 268 D HA 0.172 4.812 4.640 -0.000 0.000 0.245 268 D C 0.330 176.566 176.300 -0.107 0.000 1.176 268 D CA -0.488 53.483 54.000 -0.047 0.000 0.996 268 D CB 0.322 41.039 40.800 -0.138 0.000 1.012 268 D HN 0.717 nan 8.370 nan 0.000 0.515 269 D N 0.208 120.614 120.400 0.009 0.000 2.535 269 D HA -0.027 4.613 4.640 -0.000 0.000 0.229 269 D C 0.510 176.837 176.300 0.045 0.000 1.238 269 D CA -0.307 53.702 54.000 0.014 0.000 0.824 269 D CB -1.015 39.830 40.800 0.074 0.000 1.045 269 D HN 0.513 nan 8.370 nan 0.000 0.500 270 Y N -1.852 118.452 120.300 0.008 0.000 2.531 270 Y HA 0.561 5.110 4.550 -0.000 0.000 0.249 270 Y C 1.361 177.262 175.900 0.001 0.000 1.168 270 Y CA -0.580 57.524 58.100 0.007 0.000 1.226 270 Y CB 0.275 38.743 38.460 0.013 0.000 1.177 270 Y HN 0.050 nan 8.280 nan 0.000 0.527 271 G N 1.875 110.527 108.800 -0.246 0.000 2.561 271 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.289 271 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.289 271 G C 0.953 175.792 174.900 -0.103 0.000 1.169 271 G CA 1.291 46.306 45.100 -0.142 0.000 0.980 271 G HN 0.891 nan 8.290 nan 0.000 0.550 272 T N -0.832 113.719 114.554 -0.006 0.000 3.122 272 T HA 0.392 4.742 4.350 -0.000 0.000 0.250 272 T C 0.926 175.684 174.700 0.096 0.000 1.067 272 T CA 1.108 63.228 62.100 0.034 0.000 0.966 272 T CB 0.052 68.929 68.868 0.016 0.000 1.002 272 T HN 0.738 nan 8.240 nan 0.000 0.542 273 Q N 2.953 122.842 119.800 0.149 0.000 2.263 273 Q HA 0.182 4.522 4.340 -0.000 0.000 0.289 273 Q C -2.427 173.672 176.000 0.165 0.000 1.061 273 Q CA -1.371 54.520 55.803 0.147 0.000 0.927 273 Q CB 0.004 28.834 28.738 0.154 0.000 1.154 273 Q HN 0.296 nan 8.270 nan 0.000 0.378 274 P HA 0.051 nan 4.420 nan 0.000 0.268 274 P C -0.935 176.350 177.300 -0.025 0.000 1.205 274 P CA 0.096 63.223 63.100 0.045 0.000 0.771 274 P CB 0.603 32.315 31.700 0.019 0.000 0.858 275 R N 3.053 123.522 120.500 -0.051 0.000 2.515 275 R HA 0.591 4.930 4.340 -0.000 0.000 0.291 275 R C -1.501 174.728 176.300 -0.119 0.000 1.046 275 R CA -0.493 55.501 56.100 -0.177 0.000 0.914 275 R CB 0.885 30.937 30.300 -0.414 0.000 1.191 275 R HN 0.444 nan 8.270 nan 0.000 0.435 276 I N 5.616 126.108 120.570 -0.130 0.000 2.534 276 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 276 I C -0.521 175.512 176.117 -0.139 0.000 1.077 276 I CA -1.099 60.141 61.300 -0.100 0.000 1.051 276 I CB 2.173 40.139 38.000 -0.056 0.000 1.234 276 I HN 0.366 nan 8.210 nan 0.000 0.425 277 V N 2.824 122.657 119.914 -0.135 0.000 2.914 277 V HA 0.696 4.815 4.120 -0.000 0.000 0.314 277 V C -0.669 175.383 176.094 -0.071 0.000 1.084 277 V CA -0.852 61.351 62.300 -0.162 0.000 0.963 277 V CB 2.201 33.866 31.823 -0.264 0.000 1.025 277 V HN 0.730 nan 8.190 nan 0.000 0.432 278 R N 1.696 122.169 120.500 -0.045 0.000 2.599 278 R HA 0.701 5.041 4.340 -0.000 0.000 0.295 278 R C -0.748 175.565 176.300 0.022 0.000 0.963 278 R CA -0.717 55.380 56.100 -0.005 0.000 0.883 278 R CB 2.498 32.794 30.300 -0.007 0.000 1.171 278 R HN 0.880 nan 8.270 nan 0.000 0.450 279 R N 2.410 122.930 120.500 0.033 0.000 2.621 279 R HA 0.524 4.864 4.340 -0.000 0.000 0.292 279 R C -1.439 174.871 176.300 0.017 0.000 0.969 279 R CA -0.613 55.512 56.100 0.042 0.000 0.887 279 R CB 1.797 32.143 30.300 0.077 0.000 1.180 279 R HN 0.332 nan 8.270 nan 0.000 0.450 280 V N 2.754 122.663 119.914 -0.009 0.000 2.540 280 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 280 V C -0.294 175.754 176.094 -0.078 0.000 1.035 280 V CA -0.676 61.606 62.300 -0.031 0.000 0.873 280 V CB 2.095 33.901 31.823 -0.029 0.000 0.992 280 V HN 0.808 nan 8.190 nan 0.000 0.428 281 T N 5.887 120.402 114.554 -0.065 0.000 2.823 281 T HA 0.680 5.030 4.350 -0.000 0.000 0.279 281 T C -0.423 174.224 174.700 -0.088 0.000 0.998 281 T CA -0.338 61.711 62.100 -0.085 0.000 0.994 281 T CB 1.066 69.917 68.868 -0.028 0.000 0.960 281 T HN 0.361 nan 8.240 nan 0.000 0.448 282 L N 2.224 123.380 121.223 -0.112 0.000 2.325 282 L HA 0.689 5.028 4.340 -0.000 0.000 0.278 282 L C 0.679 177.496 176.870 -0.088 0.000 1.023 282 L CA -1.294 53.482 54.840 -0.107 0.000 0.811 282 L CB 1.272 43.250 42.059 -0.134 0.000 1.249 282 L HN 0.678 nan 8.230 nan 0.000 0.431 283 A N 1.894 124.664 122.820 -0.083 0.000 2.477 283 A HA 0.571 4.891 4.320 -0.000 0.000 0.246 283 A C 0.439 177.962 177.584 -0.103 0.000 1.078 283 A CA 0.352 52.341 52.037 -0.081 0.000 0.770 283 A CB 0.264 19.221 19.000 -0.072 0.000 1.011 283 A HN 0.836 nan 8.150 nan 0.000 0.494 284 G N 1.042 109.766 108.800 -0.126 0.000 2.820 284 G HA2 0.606 4.565 3.960 -0.000 0.000 0.291 284 G HA3 0.606 4.565 3.960 -0.000 0.000 0.291 284 G C -0.810 173.969 174.900 -0.202 0.000 1.323 284 G CA -0.610 44.379 45.100 -0.185 0.000 1.055 284 G HN 0.705 nan 8.290 nan 0.000 0.520 285 E N -1.182 118.869 120.200 -0.247 0.000 2.239 285 E HA 0.493 4.842 4.350 -0.000 0.000 0.261 285 E C -0.299 176.157 176.600 -0.240 0.000 1.016 285 E CA -0.756 55.524 56.400 -0.201 0.000 0.882 285 E CB 1.678 31.273 29.700 -0.175 0.000 1.190 285 E HN 0.204 nan 8.360 nan 0.000 0.415 286 V N 2.944 122.769 119.914 -0.147 0.000 2.521 286 V HA 0.143 4.263 4.120 -0.000 0.000 0.286 286 V C -2.041 173.987 176.094 -0.110 0.000 1.034 286 V CA -1.257 60.981 62.300 -0.103 0.000 1.045 286 V CB 0.184 31.986 31.823 -0.034 0.000 0.974 286 V HN 0.560 nan 8.190 nan 0.000 0.480 287 P HA 0.181 nan 4.420 nan 0.000 0.269 287 P C -0.819 176.462 177.300 -0.031 0.000 1.209 287 P CA -0.015 63.034 63.100 -0.085 0.000 0.776 287 P CB 0.548 32.239 31.700 -0.014 0.000 0.876 288 V N 2.863 122.747 119.914 -0.049 0.000 2.448 288 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 288 V C 0.928 176.998 176.094 -0.040 0.000 1.025 288 V CA -0.477 61.812 62.300 -0.018 0.000 0.859 288 V CB 1.337 33.150 31.823 -0.016 0.000 0.988 288 V HN 0.731 nan 8.190 nan 0.000 0.431 289 G N 2.509 111.297 108.800 -0.020 0.000 2.621 289 G HA2 0.366 4.326 3.960 -0.000 0.000 0.271 289 G HA3 0.366 4.326 3.960 -0.000 0.000 0.271 289 G C 1.031 175.931 174.900 0.000 0.000 1.236 289 G CA -0.286 44.786 45.100 -0.047 0.000 0.958 289 G HN 0.496 nan 8.290 nan 0.000 0.512 290 V N 0.720 120.634 119.914 -0.000 0.000 2.626 290 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 290 V C 2.129 178.252 176.094 0.048 0.000 1.067 290 V CA 2.221 64.527 62.300 0.010 0.000 1.081 290 V CB -0.420 31.410 31.823 0.012 0.000 0.686 290 V HN 0.849 nan 8.190 nan 0.000 0.468 291 D N -0.602 119.850 120.400 0.087 0.000 2.340 291 D HA 0.205 4.845 4.640 -0.000 0.000 0.217 291 D C 1.533 177.888 176.300 0.090 0.000 1.081 291 D CA 0.771 54.827 54.000 0.094 0.000 0.842 291 D CB 0.271 41.146 40.800 0.125 0.000 0.934 291 D HN 0.399 nan 8.370 nan 0.000 0.511 292 G N -1.329 107.521 108.800 0.083 0.000 2.176 292 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 292 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 292 G C 0.526 175.489 174.900 0.106 0.000 0.979 292 G CA 0.450 45.593 45.100 0.073 0.000 0.641 292 G HN 0.873 nan 8.290 nan 0.000 0.530 293 Q N -0.147 119.758 119.800 0.175 0.000 2.417 293 Q HA 0.779 5.119 4.340 -0.000 0.000 0.241 293 Q C 0.399 176.566 176.000 0.277 0.000 1.008 293 Q CA 0.465 56.416 55.803 0.247 0.000 0.901 293 Q CB 0.534 29.489 28.738 0.362 0.000 1.259 293 Q HN 1.001 nan 8.270 nan 0.000 0.489 294 L N 0.954 122.342 121.223 0.276 0.000 2.334 294 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 294 L C 0.443 177.518 176.870 0.341 0.000 1.013 294 L CA -1.056 53.915 54.840 0.219 0.000 0.816 294 L CB 2.274 44.404 42.059 0.118 0.000 1.278 294 L HN 0.774 nan 8.230 nan 0.000 0.431 295 S N 1.700 117.540 115.700 0.234 0.000 2.572 295 S HA 0.338 4.808 4.470 -0.000 0.000 0.267 295 S C -0.189 174.499 174.600 0.147 0.000 1.361 295 S CA -0.391 57.943 58.200 0.223 0.000 1.009 295 S CB 0.382 63.623 63.200 0.069 0.000 0.888 295 S HN 0.672 nan 8.310 nan 0.000 0.553 296 R N -0.357 120.203 120.500 0.101 0.000 2.566 296 R HA 0.398 4.737 4.340 -0.000 0.000 0.271 296 R C -1.614 174.704 176.300 0.029 0.000 1.071 296 R CA -0.699 55.434 56.100 0.055 0.000 0.915 296 R CB 0.441 30.776 30.300 0.057 0.000 1.228 296 R HN 0.427 nan 8.270 nan 0.000 0.449 297 T N 2.196 116.774 114.554 0.040 0.000 2.870 297 T HA 0.134 4.483 4.350 -0.000 0.000 0.300 297 T C 1.089 175.828 174.700 0.065 0.000 0.989 297 T CA 0.386 62.531 62.100 0.074 0.000 1.139 297 T CB 1.178 70.117 68.868 0.118 0.000 0.920 297 T HN 0.737 nan 8.240 nan 0.000 0.537 298 T N -0.895 113.702 114.554 0.072 0.000 2.975 298 T HA 0.472 4.821 4.350 -0.000 0.000 0.257 298 T C 0.861 175.585 174.700 0.039 0.000 1.003 298 T CA -0.172 61.958 62.100 0.049 0.000 0.932 298 T CB 0.176 69.074 68.868 0.050 0.000 1.087 298 T HN 0.732 nan 8.240 nan 0.000 0.512 299 R N 0.000 120.530 120.500 0.049 0.000 2.786 299 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 299 R CA 0.000 56.107 56.100 0.012 0.000 0.921 299 R CB 0.000 30.308 30.300 0.013 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535