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 1evj_1_B DATA FIRST_RESID 30 DATA SEQUENCE RRFGYAIVGL GKYALNQILP GFAGCQHSRI EALVDGNAEK AKIVAAEYGV DATA SEQUENCE DPRKIYDYSN FDKIAKDPKI DAVYIILPNS LHAEFAIRAF KAGKHVMCEK DATA SEQUENCE PMATSVADCQ RMIDAAKAAN KKLMIGYRCH YDPMNRAAVK LIRENQLGKL DATA SEQUENCE GMVTTDNSDV MDQNDPAQQW RLRRELAGGG SLMDIGIYGL NGTRYLLGEE DATA SEQUENCE PIEVRAYTYS DPNDERFVEV EDRIIWQMRF RSGALSHGAS SYSTTTTSRF DATA SEQUENCE SVQGDKAVLL MDPATGYYQN LISVQTXXXX XXXXXXXXXX PANNQFSAQL DATA SEQUENCE DHLAEAVINN KPVRSPGEEG MQDVRLIQAI YEAARTGRPV NTDWGYVRQG DATA SEQUENCE GY 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.381 176.300 0.135 0.000 0.893 30 R CA 0.000 56.179 56.100 0.131 0.000 0.921 30 R CB 0.000 30.365 30.300 0.109 0.000 0.687 31 R N -1.376 119.234 120.500 0.183 0.000 2.688 31 R HA 0.310 4.650 4.340 0.000 0.000 0.236 31 R C -0.389 175.997 176.300 0.143 0.000 0.981 31 R CA 0.098 56.282 56.100 0.140 0.000 1.139 31 R CB -0.268 30.113 30.300 0.135 0.000 1.677 31 R HN 0.276 nan 8.270 nan 0.000 0.554 32 F N 3.239 123.217 119.950 0.046 0.000 2.350 32 F HA 0.646 5.173 4.527 0.000 0.000 0.365 32 F C 0.444 176.222 175.800 -0.037 0.000 1.122 32 F CA -0.540 57.438 58.000 -0.036 0.000 1.139 32 F CB 1.281 40.243 39.000 -0.063 0.000 1.220 32 F HN 0.135 nan 8.300 nan 0.000 0.499 33 G N 5.210 113.832 108.800 -0.297 0.000 2.370 33 G HA2 0.237 4.197 3.960 0.000 0.000 0.272 33 G HA3 0.237 4.197 3.960 0.000 0.000 0.272 33 G C -1.733 173.025 174.900 -0.238 0.000 1.208 33 G CA -0.129 44.867 45.100 -0.174 0.000 0.856 33 G HN 0.574 nan 8.290 nan 0.000 0.500 34 Y N 0.634 120.948 120.300 0.024 0.000 2.409 34 Y HA 0.542 5.092 4.550 0.000 0.000 0.339 34 Y C 0.460 176.366 175.900 0.009 0.000 1.033 34 Y CA -0.595 57.574 58.100 0.115 0.000 1.094 34 Y CB 2.499 41.174 38.460 0.359 0.000 1.210 34 Y HN 0.697 nan 8.280 nan 0.000 0.456 35 A N 4.655 127.617 122.820 0.236 0.000 2.316 35 A HA 0.576 4.896 4.320 0.000 0.000 0.324 35 A C -1.154 176.531 177.584 0.169 0.000 1.375 35 A CA -0.564 51.532 52.037 0.098 0.000 0.882 35 A CB -0.450 18.551 19.000 0.003 0.000 1.152 35 A HN 0.583 nan 8.150 nan 0.000 0.512 36 I N 2.850 123.473 120.570 0.088 0.000 2.363 36 I HA 0.135 4.305 4.170 0.000 0.000 0.292 36 I C 0.012 176.137 176.117 0.012 0.000 1.075 36 I CA 0.242 61.566 61.300 0.039 0.000 1.333 36 I CB 1.276 39.227 38.000 -0.082 0.000 1.415 36 I HN 0.327 nan 8.210 nan 0.000 0.502 37 V N 6.358 126.288 119.914 0.026 0.000 2.318 37 V HA 0.735 4.855 4.120 0.000 0.000 0.271 37 V C 0.570 176.617 176.094 -0.077 0.000 1.030 37 V CA -0.416 61.867 62.300 -0.028 0.000 0.844 37 V CB 0.464 32.227 31.823 -0.100 0.000 1.015 37 V HN 0.992 nan 8.190 nan 0.000 0.460 38 G N 5.018 113.792 108.800 -0.044 0.000 2.607 38 G HA2 -0.121 3.839 3.960 0.000 0.000 0.613 38 G HA3 -0.121 3.839 3.960 0.000 0.000 0.613 38 G C -0.632 174.236 174.900 -0.054 0.000 1.099 38 G CA -0.954 44.119 45.100 -0.045 0.000 1.280 38 G HN 0.630 nan 8.290 nan 0.000 0.573 39 L N 2.413 123.614 121.223 -0.038 0.000 2.480 39 L HA 0.453 4.794 4.340 0.000 0.000 0.243 39 L C 1.481 178.340 176.870 -0.018 0.000 1.315 39 L CA 0.327 55.135 54.840 -0.054 0.000 1.231 39 L CB -0.308 41.722 42.059 -0.049 0.000 1.444 39 L HN 0.577 nan 8.230 nan 0.000 0.409 40 G N 0.047 108.845 108.800 -0.004 0.000 2.736 40 G HA2 0.170 4.130 3.960 0.000 0.000 0.229 40 G HA3 0.170 4.130 3.960 0.000 0.000 0.229 40 G C 0.662 175.594 174.900 0.053 0.000 1.380 40 G CA -0.411 44.718 45.100 0.049 0.000 1.040 40 G HN 0.322 nan 8.290 nan 0.000 0.568 41 K N -1.629 118.837 120.400 0.111 0.000 2.026 41 K HA -0.147 4.174 4.320 0.000 0.000 0.208 41 K C 2.117 178.786 176.600 0.114 0.000 1.048 41 K CA 1.373 57.729 56.287 0.116 0.000 0.929 41 K CB -0.371 32.225 32.500 0.159 0.000 0.713 41 K HN 0.417 nan 8.250 nan 0.000 0.439 42 Y N 0.795 121.102 120.300 0.010 0.000 2.242 42 Y HA -0.095 4.456 4.550 0.000 0.000 0.291 42 Y C 1.907 177.707 175.900 -0.166 0.000 1.137 42 Y CA 1.025 59.090 58.100 -0.059 0.000 1.181 42 Y CB -0.493 37.984 38.460 0.029 0.000 0.989 42 Y HN 0.156 nan 8.280 nan 0.000 0.527 43 A N 0.144 122.837 122.820 -0.213 0.000 1.855 43 A HA -0.118 4.202 4.320 0.000 0.000 0.215 43 A C 2.322 179.709 177.584 -0.329 0.000 1.191 43 A CA 1.778 53.597 52.037 -0.363 0.000 0.613 43 A CB -1.083 17.771 19.000 -0.243 0.000 0.829 43 A HN 0.474 nan 8.150 nan 0.000 0.442 44 L N -0.680 120.431 121.223 -0.187 0.000 2.056 44 L HA -0.171 4.169 4.340 0.000 0.000 0.207 44 L C 2.263 179.063 176.870 -0.117 0.000 1.078 44 L CA 1.675 56.441 54.840 -0.122 0.000 0.749 44 L CB -0.670 41.369 42.059 -0.033 0.000 0.901 44 L HN 0.506 nan 8.230 nan 0.000 0.433 45 N N -1.433 117.181 118.700 -0.143 0.000 2.290 45 N HA -0.106 4.634 4.740 0.000 0.000 0.179 45 N C 1.680 176.990 175.510 -0.334 0.000 1.016 45 N CA 0.575 53.536 53.050 -0.148 0.000 0.871 45 N CB 0.281 38.735 38.487 -0.055 0.000 0.987 45 N HN 0.339 nan 8.380 nan 0.000 0.431 46 Q N 0.080 119.527 119.800 -0.589 0.000 2.581 46 Q HA 0.167 4.507 4.340 0.000 0.000 0.222 46 Q C 2.058 177.428 176.000 -1.050 0.000 0.904 46 Q CA 0.226 55.412 55.803 -1.030 0.000 0.923 46 Q CB -0.017 27.916 28.738 -1.342 0.000 1.117 46 Q HN 0.209 nan 8.270 nan 0.000 0.618 47 I N 1.700 121.694 120.570 -0.960 0.000 2.163 47 I HA -0.182 3.989 4.170 0.000 0.000 0.240 47 I C 2.597 178.444 176.117 -0.451 0.000 1.081 47 I CA 1.139 61.991 61.300 -0.747 0.000 1.353 47 I CB -1.312 36.180 38.000 -0.846 0.000 1.054 47 I HN 0.091 nan 8.210 nan 0.000 0.407 48 L N 0.533 121.536 121.223 -0.367 0.000 1.989 48 L HA -0.179 4.161 4.340 0.000 0.000 0.211 48 L C -0.113 176.747 176.870 -0.016 0.000 1.071 48 L CA 1.864 56.533 54.840 -0.285 0.000 0.749 48 L CB -2.070 39.472 42.059 -0.861 0.000 0.890 48 L HN 0.171 nan 8.230 nan 0.000 0.431 49 P HA -0.122 nan 4.420 nan 0.000 0.220 49 P C 1.519 178.820 177.300 0.001 0.000 1.148 49 P CA 1.554 64.712 63.100 0.097 0.000 0.803 49 P CB -0.191 31.503 31.700 -0.010 0.000 0.782 50 G N -1.185 107.509 108.800 -0.177 0.000 2.450 50 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 50 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 50 G C 1.165 176.001 174.900 -0.108 0.000 1.130 50 G CA 0.302 45.295 45.100 -0.178 0.000 0.760 50 G HN 0.168 nan 8.290 nan 0.000 0.557 51 F N 1.831 121.753 119.950 -0.047 0.000 2.202 51 F HA -0.022 4.505 4.527 0.000 0.000 0.301 51 F C 2.968 178.792 175.800 0.041 0.000 1.082 51 F CA 0.754 58.755 58.000 0.001 0.000 1.313 51 F CB -0.295 38.701 39.000 -0.006 0.000 1.024 51 F HN 0.243 nan 8.300 nan 0.000 0.495 52 A N 0.023 122.971 122.820 0.213 0.000 1.997 52 A HA -0.188 4.133 4.320 0.000 0.000 0.221 52 A C 2.487 180.133 177.584 0.103 0.000 1.172 52 A CA 1.976 54.099 52.037 0.143 0.000 0.645 52 A CB -1.467 17.596 19.000 0.106 0.000 0.813 52 A HN 0.414 nan 8.150 nan 0.000 0.454 53 G N -2.018 106.834 108.800 0.086 0.000 2.939 53 G HA2 0.215 4.175 3.960 0.000 0.000 0.210 53 G HA3 0.215 4.175 3.960 0.000 0.000 0.210 53 G C 0.589 175.521 174.900 0.054 0.000 1.160 53 G CA 0.430 45.569 45.100 0.065 0.000 0.770 53 G HN 0.481 nan 8.290 nan 0.000 0.543 54 C N -0.714 118.630 119.300 0.074 0.000 2.745 54 C HA 0.534 4.994 4.460 0.000 0.000 0.387 54 C C 1.412 176.416 174.990 0.025 0.000 1.312 54 C CA 1.089 60.150 59.018 0.072 0.000 2.204 54 C CB 0.941 28.780 27.740 0.164 0.000 2.686 54 C HN 0.614 nan 8.230 nan 0.000 0.705 55 Q N -0.429 119.327 119.800 -0.074 0.000 2.057 55 Q HA 0.230 4.571 4.340 0.000 0.000 0.216 55 Q C 0.609 176.261 176.000 -0.580 0.000 0.788 55 Q CA 0.136 55.770 55.803 -0.282 0.000 1.053 55 Q CB -0.147 28.375 28.738 -0.360 0.000 1.210 55 Q HN 0.980 nan 8.270 nan 0.000 0.455 56 H N -2.370 116.777 119.070 0.127 0.000 2.721 56 H HA 0.186 4.742 4.556 0.000 0.000 0.184 56 H C 0.083 175.553 175.328 0.236 0.000 0.894 56 H CA 0.643 56.773 56.048 0.137 0.000 0.856 56 H CB 0.387 30.194 29.762 0.076 0.000 0.988 56 H HN 0.344 nan 8.280 nan 0.000 0.520 57 S N 2.617 118.573 115.700 0.427 0.000 2.617 57 S HA 0.581 5.051 4.470 0.000 0.000 0.269 57 S C 0.507 175.430 174.600 0.540 0.000 1.292 57 S CA -0.611 57.962 58.200 0.621 0.000 1.010 57 S CB 1.501 65.189 63.200 0.815 0.000 0.944 57 S HN 0.415 nan 8.310 nan 0.000 0.536 58 R N -0.111 120.682 120.500 0.489 0.000 2.663 58 R HA 0.464 4.804 4.340 0.000 0.000 0.267 58 R C -1.803 174.354 176.300 -0.239 0.000 1.038 58 R CA -0.828 55.329 56.100 0.095 0.000 0.886 58 R CB 0.524 30.875 30.300 0.083 0.000 1.249 58 R HN 0.502 nan 8.270 nan 0.000 0.463 59 I N 2.511 122.719 120.570 -0.604 0.000 2.347 59 I HA 0.058 4.228 4.170 0.000 0.000 0.294 59 I C 0.786 176.769 176.117 -0.223 0.000 1.090 59 I CA 0.006 60.945 61.300 -0.601 0.000 1.314 59 I CB 1.137 38.755 38.000 -0.636 0.000 1.423 59 I HN 0.821 nan 8.210 nan 0.000 0.503 60 E N 5.333 125.463 120.200 -0.117 0.000 2.127 60 E HA 0.237 4.588 4.350 0.000 0.000 0.191 60 E C 0.245 176.822 176.600 -0.038 0.000 0.964 60 E CA 0.505 56.869 56.400 -0.060 0.000 0.832 60 E CB 0.511 30.181 29.700 -0.051 0.000 0.790 60 E HN 0.714 nan 8.360 nan 0.000 0.465 61 A N -0.244 122.548 122.820 -0.046 0.000 2.556 61 A HA 0.678 4.998 4.320 0.000 0.000 0.294 61 A C -1.446 176.117 177.584 -0.035 0.000 1.091 61 A CA -0.768 51.256 52.037 -0.022 0.000 0.704 61 A CB 1.043 19.995 19.000 -0.081 0.000 1.300 61 A HN 0.123 nan 8.150 nan 0.000 0.406 62 L N 0.343 121.571 121.223 0.010 0.000 2.323 62 L HA 0.841 5.181 4.340 0.000 0.000 0.265 62 L C -1.059 175.837 176.870 0.044 0.000 1.012 62 L CA -1.147 53.694 54.840 0.001 0.000 0.820 62 L CB 2.127 44.184 42.059 -0.004 0.000 1.334 62 L HN 0.465 nan 8.230 nan 0.000 0.427 63 V N 0.437 120.363 119.914 0.020 0.000 2.733 63 V HA 0.624 4.744 4.120 0.000 0.000 0.306 63 V C -1.473 174.581 176.094 -0.067 0.000 1.084 63 V CA -0.465 61.854 62.300 0.031 0.000 0.905 63 V CB 2.187 34.071 31.823 0.102 0.000 1.010 63 V HN 0.856 nan 8.190 nan 0.000 0.424 64 D N 2.008 122.272 120.400 -0.226 0.000 2.751 64 D HA 0.406 5.046 4.640 0.000 0.000 0.236 64 D C 0.504 176.494 176.300 -0.516 0.000 1.196 64 D CA 0.107 53.915 54.000 -0.320 0.000 0.741 64 D CB 1.583 42.321 40.800 -0.104 0.000 1.474 64 D HN 0.745 nan 8.370 nan 0.000 0.452 65 G N 2.003 110.487 108.800 -0.526 0.000 3.340 65 G HA2 0.145 4.105 3.960 0.000 0.000 0.240 65 G HA3 0.145 4.105 3.960 0.000 0.000 0.240 65 G C 0.030 174.870 174.900 -0.100 0.000 1.327 65 G CA -0.063 44.859 45.100 -0.297 0.000 1.170 65 G HN 0.364 nan 8.290 nan 0.000 0.520 66 N N -0.629 118.007 118.700 -0.106 0.000 2.752 66 N HA 0.268 5.008 4.740 0.000 0.000 0.268 66 N C 0.713 176.197 175.510 -0.044 0.000 1.190 66 N CA 0.106 53.128 53.050 -0.047 0.000 0.897 66 N CB 1.287 39.765 38.487 -0.016 0.000 1.515 66 N HN -0.060 nan 8.380 nan 0.000 0.567 67 A N 3.050 125.849 122.820 -0.036 0.000 1.872 67 A HA -0.003 4.317 4.320 0.000 0.000 0.214 67 A C 1.947 179.523 177.584 -0.013 0.000 1.187 67 A CA 2.293 54.315 52.037 -0.025 0.000 0.614 67 A CB -0.885 18.101 19.000 -0.024 0.000 0.826 67 A HN 0.774 nan 8.150 nan 0.000 0.442 68 E N -0.394 119.801 120.200 -0.009 0.000 2.048 68 E HA -0.306 4.045 4.350 0.000 0.000 0.202 68 E C 2.290 178.891 176.600 0.001 0.000 1.021 68 E CA 3.422 59.821 56.400 -0.003 0.000 0.825 68 E CB -1.466 28.233 29.700 -0.001 0.000 0.756 68 E HN 0.877 nan 8.360 nan 0.000 0.454 69 K N 0.225 120.626 120.400 0.002 0.000 2.009 69 K HA 0.281 4.602 4.320 0.000 0.000 0.210 69 K C 2.778 179.383 176.600 0.008 0.000 1.049 69 K CA 2.252 58.544 56.287 0.007 0.000 0.929 69 K CB -1.302 31.202 32.500 0.007 0.000 0.714 69 K HN 1.021 nan 8.250 nan 0.000 0.440 70 A N 1.044 123.863 122.820 -0.001 0.000 1.948 70 A HA -0.054 4.266 4.320 0.000 0.000 0.220 70 A C 2.653 180.244 177.584 0.013 0.000 1.177 70 A CA 3.250 55.287 52.037 0.000 0.000 0.636 70 A CB -0.991 18.003 19.000 -0.009 0.000 0.815 70 A HN 0.763 nan 8.150 nan 0.000 0.449 71 K N 0.271 120.676 120.400 0.009 0.000 1.973 71 K HA -0.061 4.259 4.320 0.000 0.000 0.212 71 K C 1.863 178.474 176.600 0.019 0.000 1.047 71 K CA 1.611 57.904 56.287 0.011 0.000 0.937 71 K CB -1.324 31.178 32.500 0.003 0.000 0.721 71 K HN 0.559 nan 8.250 nan 0.000 0.440 72 I N 1.066 121.647 120.570 0.018 0.000 2.185 72 I HA -0.299 3.871 4.170 0.000 0.000 0.246 72 I C 2.457 178.601 176.117 0.046 0.000 1.088 72 I CA 1.555 62.868 61.300 0.022 0.000 1.347 72 I CB -0.643 37.368 38.000 0.020 0.000 1.041 72 I HN 0.163 nan 8.210 nan 0.000 0.415 73 V N 1.152 121.103 119.914 0.063 0.000 2.270 73 V HA -0.284 3.836 4.120 0.000 0.000 0.245 73 V C 2.836 179.021 176.094 0.152 0.000 1.043 73 V CA 2.027 64.401 62.300 0.125 0.000 1.014 73 V CB -1.097 30.766 31.823 0.066 0.000 0.645 73 V HN 0.511 nan 8.190 nan 0.000 0.447 74 A N 0.113 122.979 122.820 0.078 0.000 1.892 74 A HA -0.234 4.087 4.320 0.000 0.000 0.218 74 A C 2.425 180.049 177.584 0.066 0.000 1.188 74 A CA 2.634 54.710 52.037 0.065 0.000 0.631 74 A CB -0.962 18.060 19.000 0.036 0.000 0.822 74 A HN 0.609 nan 8.150 nan 0.000 0.447 75 A N -0.564 122.282 122.820 0.043 0.000 1.841 75 A HA -0.232 4.088 4.320 0.000 0.000 0.216 75 A C 1.997 179.583 177.584 0.004 0.000 1.199 75 A CA 2.033 54.080 52.037 0.017 0.000 0.621 75 A CB -0.888 18.114 19.000 0.004 0.000 0.835 75 A HN 0.664 nan 8.150 nan 0.000 0.445 76 E N -1.455 118.744 120.200 -0.001 0.000 2.136 76 E HA -0.271 4.079 4.350 0.000 0.000 0.208 76 E C 1.237 177.695 176.600 -0.237 0.000 1.035 76 E CA 2.128 58.463 56.400 -0.108 0.000 0.838 76 E CB -0.277 29.383 29.700 -0.067 0.000 0.748 76 E HN 0.756 nan 8.360 nan 0.000 0.459 77 Y N -0.970 119.308 120.300 -0.036 0.000 2.493 77 Y HA 0.303 4.853 4.550 0.000 0.000 0.275 77 Y C 0.912 176.784 175.900 -0.047 0.000 1.183 77 Y CA 0.330 58.402 58.100 -0.045 0.000 1.258 77 Y CB 1.105 39.524 38.460 -0.067 0.000 1.108 77 Y HN 0.201 nan 8.280 nan 0.000 0.521 78 G N 1.045 109.878 108.800 0.054 0.000 2.324 78 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 78 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 78 G C -0.724 174.192 174.900 0.027 0.000 1.079 78 G CA 0.157 45.272 45.100 0.026 0.000 1.026 78 G HN 0.137 nan 8.290 nan 0.000 0.506 79 V N 1.667 121.600 119.914 0.032 0.000 2.487 79 V HA 0.424 4.544 4.120 0.000 0.000 0.298 79 V C 0.245 176.349 176.094 0.018 0.000 1.028 79 V CA -0.825 61.485 62.300 0.017 0.000 0.860 79 V CB 1.941 33.770 31.823 0.010 0.000 0.991 79 V HN 0.611 nan 8.190 nan 0.000 0.427 80 D N 6.677 127.086 120.400 0.014 0.000 2.472 80 D HA 0.005 4.645 4.640 0.000 0.000 0.248 80 D C -1.533 174.777 176.300 0.016 0.000 1.174 80 D CA -1.317 52.690 54.000 0.011 0.000 0.883 80 D CB 1.280 42.084 40.800 0.008 0.000 1.149 80 D HN 0.346 nan 8.370 nan 0.000 0.488 81 P HA -0.202 nan 4.420 nan 0.000 0.231 81 P C 1.158 178.456 177.300 -0.004 0.000 1.154 81 P CA 1.096 64.200 63.100 0.007 0.000 0.762 81 P CB -0.198 31.502 31.700 -0.001 0.000 0.790 82 R N 1.047 121.543 120.500 -0.006 0.000 2.276 82 R HA 0.013 4.353 4.340 0.000 0.000 0.203 82 R C 1.811 178.094 176.300 -0.029 0.000 1.017 82 R CA 0.972 57.054 56.100 -0.029 0.000 1.010 82 R CB -1.070 29.216 30.300 -0.023 0.000 0.900 82 R HN 0.354 nan 8.270 nan 0.000 0.469 83 K N 0.198 120.630 120.400 0.053 0.000 2.593 83 K HA 0.368 4.688 4.320 0.000 0.000 0.208 83 K C -0.694 176.117 176.600 0.352 0.000 1.051 83 K CA -0.178 56.244 56.287 0.226 0.000 1.111 83 K CB 0.490 33.121 32.500 0.219 0.000 0.849 83 K HN 0.287 nan 8.250 nan 0.000 0.479 84 I N 2.118 122.782 120.570 0.157 0.000 2.287 84 I HA 0.181 4.351 4.170 0.000 0.000 0.290 84 I C -0.096 176.132 176.117 0.185 0.000 1.069 84 I CA -0.499 60.908 61.300 0.178 0.000 1.237 84 I CB 0.070 38.101 38.000 0.052 0.000 1.418 84 I HN 0.084 nan 8.210 nan 0.000 0.481 85 Y N 4.539 124.840 120.300 0.002 0.000 2.612 85 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 85 Y C 0.143 176.023 175.900 -0.034 0.000 1.227 85 Y CA -0.973 57.138 58.100 0.018 0.000 1.356 85 Y CB 0.982 39.497 38.460 0.092 0.000 1.534 85 Y HN 0.556 nan 8.280 nan 0.000 0.576 86 D N -2.988 117.515 120.400 0.172 0.000 2.752 86 D HA 0.163 4.803 4.640 0.000 0.000 0.313 86 D C -0.844 175.491 176.300 0.058 0.000 1.225 86 D CA -0.693 53.246 54.000 -0.102 0.000 0.976 86 D CB 0.082 40.805 40.800 -0.130 0.000 1.443 86 D HN 0.337 nan 8.370 nan 0.000 0.515 87 Y N -0.371 120.055 120.300 0.211 0.000 2.632 87 Y HA 0.157 4.707 4.550 0.000 0.000 0.301 87 Y C 1.907 177.954 175.900 0.245 0.000 1.172 87 Y CA 0.298 58.576 58.100 0.296 0.000 1.328 87 Y CB -0.520 38.102 38.460 0.270 0.000 1.016 87 Y HN 0.237 nan 8.280 nan 0.000 0.529 88 S N -0.068 115.795 115.700 0.272 0.000 2.438 88 S HA -0.072 4.398 4.470 0.000 0.000 0.220 88 S C 1.404 176.116 174.600 0.186 0.000 1.045 88 S CA 0.624 58.937 58.200 0.188 0.000 0.940 88 S CB -0.420 62.849 63.200 0.116 0.000 0.863 88 S HN 0.724 nan 8.310 nan 0.000 0.539 89 N N 0.860 119.668 118.700 0.180 0.000 2.362 89 N HA 0.084 4.824 4.740 0.000 0.000 0.211 89 N C 1.069 176.759 175.510 0.299 0.000 1.170 89 N CA -0.141 53.006 53.050 0.163 0.000 0.828 89 N CB -0.173 38.353 38.487 0.066 0.000 1.034 89 N HN 0.220 nan 8.380 nan 0.000 0.475 90 F N 2.549 122.627 119.950 0.212 0.000 2.069 90 F HA -0.159 4.368 4.527 0.000 0.000 0.298 90 F C 1.046 176.943 175.800 0.162 0.000 1.113 90 F CA 1.563 59.701 58.000 0.230 0.000 1.214 90 F CB -0.411 38.741 39.000 0.254 0.000 0.978 90 F HN 0.010 nan 8.300 nan 0.000 0.474 91 D N 0.483 120.819 120.400 -0.106 0.000 2.315 91 D HA -0.165 4.475 4.640 0.000 0.000 0.211 91 D C 2.245 178.457 176.300 -0.147 0.000 0.977 91 D CA 1.759 55.624 54.000 -0.223 0.000 0.894 91 D CB -0.431 40.337 40.800 -0.055 0.000 0.910 91 D HN 0.486 nan 8.370 nan 0.000 0.490 92 K N 1.313 121.714 120.400 0.002 0.000 2.211 92 K HA -0.111 4.209 4.320 0.000 0.000 0.204 92 K C 1.942 178.620 176.600 0.130 0.000 1.047 92 K CA 1.344 57.683 56.287 0.087 0.000 0.935 92 K CB -1.412 31.164 32.500 0.127 0.000 0.728 92 K HN 0.624 nan 8.250 nan 0.000 0.452 93 I N -2.391 118.187 120.570 0.012 0.000 2.399 93 I HA -0.122 4.049 4.170 0.000 0.000 0.254 93 I C 2.489 178.536 176.117 -0.116 0.000 1.146 93 I CA 1.417 62.635 61.300 -0.136 0.000 1.412 93 I CB -0.691 37.014 38.000 -0.491 0.000 1.076 93 I HN 0.193 nan 8.210 nan 0.000 0.432 94 A N 1.587 124.330 122.820 -0.128 0.000 2.032 94 A HA -0.186 4.134 4.320 0.000 0.000 0.221 94 A C 2.424 179.975 177.584 -0.054 0.000 1.165 94 A CA 2.446 54.425 52.037 -0.096 0.000 0.645 94 A CB -0.893 18.055 19.000 -0.085 0.000 0.807 94 A HN 0.623 nan 8.150 nan 0.000 0.453 95 K N -0.388 119.997 120.400 -0.025 0.000 2.458 95 K HA 0.101 4.422 4.320 0.000 0.000 0.194 95 K C 0.236 176.833 176.600 -0.005 0.000 1.024 95 K CA 0.718 56.997 56.287 -0.013 0.000 1.108 95 K CB -0.212 32.285 32.500 -0.005 0.000 0.846 95 K HN 0.456 nan 8.250 nan 0.000 0.518 96 D N 0.592 120.988 120.400 -0.007 0.000 2.462 96 D HA 0.163 4.803 4.640 0.000 0.000 0.249 96 D C -2.074 174.200 176.300 -0.044 0.000 1.117 96 D CA -2.134 51.862 54.000 -0.006 0.000 0.900 96 D CB 1.876 42.697 40.800 0.034 0.000 1.039 96 D HN 0.032 nan 8.370 nan 0.000 0.516 97 P HA -0.079 nan 4.420 nan 0.000 0.234 97 P C 0.837 178.092 177.300 -0.074 0.000 1.167 97 P CA 0.549 63.614 63.100 -0.059 0.000 0.763 97 P CB 0.044 31.719 31.700 -0.042 0.000 0.835 98 K N 0.254 120.616 120.400 -0.063 0.000 2.505 98 K HA 0.162 4.482 4.320 0.000 0.000 0.192 98 K C 0.966 177.504 176.600 -0.103 0.000 1.025 98 K CA 0.340 56.586 56.287 -0.068 0.000 1.086 98 K CB -0.744 31.734 32.500 -0.037 0.000 0.840 98 K HN 0.262 nan 8.250 nan 0.000 0.514 99 I N 1.292 121.784 120.570 -0.130 0.000 2.502 99 I HA 0.124 4.295 4.170 0.000 0.000 0.276 99 I C -0.214 175.755 176.117 -0.246 0.000 1.057 99 I CA -0.650 60.547 61.300 -0.171 0.000 1.163 99 I CB 1.633 39.547 38.000 -0.144 0.000 1.288 99 I HN 0.174 nan 8.210 nan 0.000 0.479 100 D N 4.281 124.427 120.400 -0.423 0.000 2.117 100 D HA -0.006 4.634 4.640 0.000 0.000 0.198 100 D C 0.804 176.823 176.300 -0.468 0.000 0.982 100 D CA 1.053 54.685 54.000 -0.613 0.000 0.828 100 D CB 0.623 40.585 40.800 -1.396 0.000 0.967 100 D HN 0.568 nan 8.370 nan 0.000 0.464 101 A N -0.220 122.322 122.820 -0.463 0.000 2.594 101 A HA 0.531 4.851 4.320 0.000 0.000 0.291 101 A C -1.294 176.316 177.584 0.044 0.000 1.105 101 A CA -0.562 51.401 52.037 -0.124 0.000 0.694 101 A CB 2.130 21.153 19.000 0.038 0.000 1.291 101 A HN -0.045 nan 8.150 nan 0.000 0.410 102 V N 0.247 120.247 119.914 0.143 0.000 2.769 102 V HA 0.773 4.894 4.120 0.000 0.000 0.312 102 V C -1.797 174.491 176.094 0.323 0.000 1.058 102 V CA -0.560 61.877 62.300 0.228 0.000 0.952 102 V CB 1.849 33.792 31.823 0.200 0.000 1.019 102 V HN 1.036 nan 8.190 nan 0.000 0.445 103 Y N 6.132 126.544 120.300 0.187 0.000 2.426 103 Y HA 0.618 5.169 4.550 0.000 0.000 0.325 103 Y C -0.397 175.500 175.900 -0.006 0.000 0.989 103 Y CA -1.644 56.521 58.100 0.109 0.000 1.284 103 Y CB 1.034 39.547 38.460 0.089 0.000 1.104 103 Y HN 0.601 nan 8.280 nan 0.000 0.481 104 I N 6.949 127.647 120.570 0.214 0.000 2.496 104 I HA 0.177 4.347 4.170 0.000 0.000 0.285 104 I C 0.267 176.419 176.117 0.059 0.000 1.080 104 I CA 0.563 61.867 61.300 0.006 0.000 1.404 104 I CB 0.420 38.311 38.000 -0.182 0.000 1.403 104 I HN 0.527 nan 8.210 nan 0.000 0.539 105 I N 7.498 128.047 120.570 -0.036 0.000 2.864 105 I HA 0.245 4.415 4.170 0.000 0.000 0.328 105 I C -0.631 175.445 176.117 -0.069 0.000 1.436 105 I CA 0.066 61.371 61.300 0.009 0.000 0.821 105 I CB -0.064 37.928 38.000 -0.014 0.000 2.121 105 I HN 0.360 nan 8.210 nan 0.000 0.582 106 L N 0.854 121.990 121.223 -0.145 0.000 2.271 106 L HA 0.686 5.026 4.340 0.000 0.000 0.265 106 L C -2.363 174.289 176.870 -0.364 0.000 1.013 106 L CA -2.157 52.510 54.840 -0.288 0.000 0.820 106 L CB 0.915 42.706 42.059 -0.446 0.000 1.352 106 L HN -0.110 nan 8.230 nan 0.000 0.443 107 P HA -0.006 nan 4.420 nan 0.000 0.267 107 P C -0.110 176.692 177.300 -0.831 0.000 1.195 107 P CA 0.064 62.273 63.100 -1.484 0.000 0.773 107 P CB 0.355 31.239 31.700 -1.361 0.000 0.837 108 N N 0.709 118.907 118.700 -0.837 0.000 2.137 108 N HA -0.167 4.573 4.740 0.000 0.000 0.190 108 N C 1.597 176.737 175.510 -0.616 0.000 1.017 108 N CA 1.990 54.471 53.050 -0.947 0.000 0.859 108 N CB -0.964 37.323 38.487 -0.334 0.000 1.002 108 N HN 0.486 nan 8.380 nan 0.000 0.428 109 S N 0.650 116.164 115.700 -0.311 0.000 2.399 109 S HA -0.006 4.465 4.470 0.000 0.000 0.231 109 S C 1.704 176.247 174.600 -0.095 0.000 1.022 109 S CA 0.568 58.677 58.200 -0.152 0.000 0.983 109 S CB -0.254 62.894 63.200 -0.088 0.000 0.803 109 S HN 0.110 nan 8.310 nan 0.000 0.480 110 L N 1.590 122.738 121.223 -0.125 0.000 2.610 110 L HA 0.156 4.496 4.340 0.000 0.000 0.232 110 L C 2.149 179.103 176.870 0.141 0.000 1.149 110 L CA 0.925 55.761 54.840 -0.008 0.000 0.872 110 L CB -2.022 39.917 42.059 -0.200 0.000 0.992 110 L HN 0.511 nan 8.230 nan 0.000 0.447 111 H N 0.307 119.341 119.070 -0.060 0.000 2.267 111 H HA -0.163 4.393 4.556 0.000 0.000 0.297 111 H C 2.179 177.534 175.328 0.046 0.000 1.080 111 H CA 1.238 57.272 56.048 -0.023 0.000 1.278 111 H CB 0.401 30.146 29.762 -0.029 0.000 1.365 111 H HN 0.382 nan 8.280 nan 0.000 0.489 112 A N 1.048 123.981 122.820 0.188 0.000 1.902 112 A HA -0.226 4.094 4.320 0.000 0.000 0.217 112 A C 2.211 179.866 177.584 0.120 0.000 1.181 112 A CA 1.737 53.856 52.037 0.137 0.000 0.623 112 A CB -0.559 18.499 19.000 0.096 0.000 0.818 112 A HN 0.529 nan 8.150 nan 0.000 0.443 113 E N -0.970 119.299 120.200 0.115 0.000 2.021 113 E HA -0.231 4.120 4.350 0.000 0.000 0.200 113 E C 1.570 178.145 176.600 -0.041 0.000 1.015 113 E CA 1.806 58.224 56.400 0.029 0.000 0.824 113 E CB -0.267 29.444 29.700 0.019 0.000 0.762 113 E HN 0.609 nan 8.360 nan 0.000 0.454 114 F N 0.168 120.071 119.950 -0.079 0.000 2.502 114 F HA 0.070 4.598 4.527 0.000 0.000 0.298 114 F C 2.134 177.908 175.800 -0.043 0.000 1.111 114 F CA 0.684 58.606 58.000 -0.129 0.000 1.445 114 F CB -0.385 38.389 39.000 -0.377 0.000 1.081 114 F HN 0.114 nan 8.300 nan 0.000 0.558 115 A N 0.516 123.404 122.820 0.115 0.000 1.873 115 A HA -0.090 4.230 4.320 0.000 0.000 0.215 115 A C 2.256 179.839 177.584 -0.001 0.000 1.186 115 A CA 1.387 53.419 52.037 -0.008 0.000 0.616 115 A CB -0.857 18.190 19.000 0.078 0.000 0.823 115 A HN 0.324 nan 8.150 nan 0.000 0.442 116 I N -0.963 119.704 120.570 0.162 0.000 2.163 116 I HA -0.241 3.929 4.170 0.000 0.000 0.240 116 I C 2.749 178.967 176.117 0.169 0.000 1.081 116 I CA 1.344 62.791 61.300 0.246 0.000 1.353 116 I CB -0.429 37.664 38.000 0.155 0.000 1.054 116 I HN 0.262 nan 8.210 nan 0.000 0.407 117 R N 0.871 121.432 120.500 0.103 0.000 2.105 117 R HA -0.175 4.165 4.340 0.000 0.000 0.239 117 R C 2.436 178.820 176.300 0.140 0.000 1.135 117 R CA 1.533 57.701 56.100 0.113 0.000 0.967 117 R CB -0.498 29.871 30.300 0.115 0.000 0.861 117 R HN 0.404 nan 8.270 nan 0.000 0.442 118 A N 0.547 123.475 122.820 0.179 0.000 1.902 118 A HA -0.147 4.173 4.320 0.000 0.000 0.217 118 A C 1.811 179.345 177.584 -0.083 0.000 1.181 118 A CA 1.203 53.267 52.037 0.045 0.000 0.623 118 A CB -0.514 18.480 19.000 -0.010 0.000 0.818 118 A HN 0.191 nan 8.150 nan 0.000 0.443 119 F N 0.287 120.266 119.950 0.049 0.000 2.186 119 F HA -0.040 4.487 4.527 0.000 0.000 0.299 119 F C 2.205 177.987 175.800 -0.029 0.000 1.090 119 F CA 1.384 59.381 58.000 -0.005 0.000 1.307 119 F CB -0.336 38.666 39.000 0.004 0.000 1.019 119 F HN 0.145 nan 8.300 nan 0.000 0.489 120 K N -0.139 120.358 120.400 0.161 0.000 2.211 120 K HA -0.065 4.255 4.320 0.000 0.000 0.204 120 K C 1.759 178.366 176.600 0.013 0.000 1.047 120 K CA 1.113 57.442 56.287 0.070 0.000 0.935 120 K CB -0.344 32.185 32.500 0.048 0.000 0.728 120 K HN 0.188 nan 8.250 nan 0.000 0.452 121 A N 0.765 123.571 122.820 -0.024 0.000 2.327 121 A HA 0.245 4.565 4.320 0.000 0.000 0.228 121 A C 0.872 178.417 177.584 -0.064 0.000 1.275 121 A CA 0.405 52.394 52.037 -0.079 0.000 0.875 121 A CB -0.436 18.457 19.000 -0.178 0.000 0.925 121 A HN 0.339 nan 8.150 nan 0.000 0.493 122 G N 0.311 109.100 108.800 -0.019 0.000 2.350 122 G HA2 -0.253 3.708 3.960 0.000 0.000 0.298 122 G HA3 -0.253 3.708 3.960 0.000 0.000 0.298 122 G C -0.179 174.677 174.900 -0.074 0.000 1.037 122 G CA 0.794 45.876 45.100 -0.030 0.000 1.074 122 G HN 0.632 nan 8.290 nan 0.000 0.511 123 K N -0.357 120.007 120.400 -0.060 0.000 2.501 123 K HA 0.406 4.726 4.320 0.000 0.000 0.252 123 K C -0.194 176.364 176.600 -0.070 0.000 0.934 123 K CA -1.129 55.096 56.287 -0.103 0.000 0.797 123 K CB 1.586 34.022 32.500 -0.106 0.000 1.270 123 K HN 0.389 nan 8.250 nan 0.000 0.431 124 H N 0.074 119.189 119.070 0.075 0.000 2.871 124 H HA 0.104 4.660 4.556 0.000 0.000 0.355 124 H C -0.179 175.165 175.328 0.026 0.000 1.092 124 H CA 0.084 56.234 56.048 0.169 0.000 1.420 124 H CB 0.494 30.392 29.762 0.227 0.000 1.400 124 H HN 0.073 nan 8.280 nan 0.000 0.604 125 V N 3.605 123.579 119.914 0.101 0.000 2.513 125 V HA 0.215 4.335 4.120 0.000 0.000 0.299 125 V C -0.226 175.886 176.094 0.030 0.000 1.035 125 V CA -0.858 61.387 62.300 -0.092 0.000 0.889 125 V CB 1.580 33.081 31.823 -0.538 0.000 0.988 125 V HN 0.646 nan 8.190 nan 0.000 0.440 126 M N 5.719 125.295 119.600 -0.040 0.000 2.043 126 M HA 0.533 5.013 4.480 0.000 0.000 0.322 126 M C -1.054 175.041 176.300 -0.342 0.000 0.962 126 M CA 0.056 55.214 55.300 -0.237 0.000 0.927 126 M CB 0.864 33.205 32.600 -0.431 0.000 1.466 126 M HN 0.742 nan 8.290 nan 0.000 0.412 127 C N 4.854 124.000 119.300 -0.257 0.000 2.351 127 C HA 0.631 5.091 4.460 0.000 0.000 0.326 127 C C 0.205 175.043 174.990 -0.253 0.000 1.272 127 C CA -0.526 58.341 59.018 -0.253 0.000 1.650 127 C CB 0.816 28.449 27.740 -0.179 0.000 2.257 127 C HN 0.867 nan 8.230 nan 0.000 0.505 128 E N 2.527 122.594 120.200 -0.222 0.000 2.409 128 E HA 0.194 4.544 4.350 0.000 0.000 0.257 128 E C -0.146 176.411 176.600 -0.073 0.000 1.150 128 E CA 0.145 56.506 56.400 -0.065 0.000 0.942 128 E CB 0.768 30.534 29.700 0.109 0.000 0.979 128 E HN 0.746 nan 8.360 nan 0.000 0.447 129 K N 1.041 121.383 120.400 -0.097 0.000 2.185 129 K HA 0.432 4.753 4.320 0.000 0.000 0.271 129 K C -2.446 174.212 176.600 0.097 0.000 1.013 129 K CA -1.517 54.694 56.287 -0.126 0.000 0.943 129 K CB -0.282 31.989 32.500 -0.383 0.000 0.998 129 K HN 0.060 nan 8.250 nan 0.000 0.468 130 P HA 0.048 nan 4.420 nan 0.000 0.274 130 P C 0.417 177.792 177.300 0.124 0.000 1.231 130 P CA -0.640 62.483 63.100 0.037 0.000 0.790 130 P CB 0.668 32.389 31.700 0.035 0.000 0.951 131 M N 1.595 121.243 119.600 0.079 0.000 2.088 131 M HA -0.176 4.304 4.480 0.000 0.000 0.256 131 M C 0.323 176.749 176.300 0.210 0.000 1.071 131 M CA 2.367 57.745 55.300 0.130 0.000 1.097 131 M CB -0.209 32.445 32.600 0.090 0.000 1.315 131 M HN 0.487 nan 8.290 nan 0.000 0.406 132 A N -1.933 120.946 122.820 0.097 0.000 2.536 132 A HA 0.440 4.760 4.320 0.000 0.000 0.293 132 A C 0.300 177.881 177.584 -0.005 0.000 1.119 132 A CA -0.052 52.006 52.037 0.034 0.000 0.654 132 A CB 0.128 19.165 19.000 0.062 0.000 1.291 132 A HN 0.367 nan 8.150 nan 0.000 0.439 133 T N -1.913 112.628 114.554 -0.022 0.000 3.188 133 T HA 0.483 4.833 4.350 0.000 0.000 0.250 133 T C 0.436 175.144 174.700 0.014 0.000 1.077 133 T CA 0.693 62.793 62.100 -0.000 0.000 0.967 133 T CB -0.487 68.374 68.868 -0.011 0.000 1.006 133 T HN 1.669 nan 8.240 nan 0.000 0.552 134 S N -0.782 114.926 115.700 0.013 0.000 2.550 134 S HA 0.473 4.943 4.470 0.000 0.000 0.270 134 S C 0.678 175.279 174.600 0.002 0.000 1.145 134 S CA -0.605 57.600 58.200 0.008 0.000 0.852 134 S CB 1.534 64.737 63.200 0.005 0.000 1.119 134 S HN -0.052 nan 8.310 nan 0.000 0.465 135 V N 3.372 123.277 119.914 -0.016 0.000 2.453 135 V HA 0.040 4.161 4.120 0.000 0.000 0.247 135 V C 2.823 178.899 176.094 -0.030 0.000 1.048 135 V CA 2.124 64.400 62.300 -0.039 0.000 1.049 135 V CB -1.440 30.333 31.823 -0.084 0.000 0.672 135 V HN 0.925 nan 8.190 nan 0.000 0.457 136 A N 0.916 123.723 122.820 -0.023 0.000 1.851 136 A HA -0.309 4.011 4.320 0.000 0.000 0.216 136 A C 1.921 179.507 177.584 0.003 0.000 1.195 136 A CA 2.457 54.486 52.037 -0.014 0.000 0.622 136 A CB -0.945 18.049 19.000 -0.011 0.000 0.831 136 A HN 0.541 nan 8.150 nan 0.000 0.444 137 D N -0.828 119.580 120.400 0.013 0.000 2.182 137 D HA -0.140 4.500 4.640 0.000 0.000 0.201 137 D C 1.801 178.129 176.300 0.046 0.000 0.986 137 D CA 1.348 55.368 54.000 0.033 0.000 0.847 137 D CB -0.505 40.317 40.800 0.037 0.000 0.942 137 D HN 0.469 nan 8.370 nan 0.000 0.467 138 C N 0.073 119.395 119.300 0.036 0.000 2.446 138 C HA -0.093 4.367 4.460 0.000 0.000 0.277 138 C C 2.602 177.617 174.990 0.042 0.000 1.275 138 C CA 0.445 59.491 59.018 0.047 0.000 1.727 138 C CB -0.711 27.047 27.740 0.030 0.000 2.010 138 C HN 0.330 nan 8.230 nan 0.000 0.486 139 Q N 1.181 120.992 119.800 0.018 0.000 2.079 139 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 139 Q C 2.335 178.344 176.000 0.015 0.000 0.974 139 Q CA 1.565 57.373 55.803 0.009 0.000 0.840 139 Q CB -0.532 28.199 28.738 -0.011 0.000 0.898 139 Q HN 0.589 nan 8.270 nan 0.000 0.430 140 R N -0.674 119.839 120.500 0.022 0.000 2.083 140 R HA -0.152 4.188 4.340 0.000 0.000 0.237 140 R C 2.245 178.574 176.300 0.048 0.000 1.137 140 R CA 1.978 58.094 56.100 0.028 0.000 0.951 140 R CB -0.228 30.092 30.300 0.034 0.000 0.851 140 R HN 0.365 nan 8.270 nan 0.000 0.434 141 M N 0.045 119.696 119.600 0.084 0.000 2.108 141 M HA -0.199 4.282 4.480 0.000 0.000 0.261 141 M C 2.249 178.602 176.300 0.088 0.000 1.066 141 M CA 1.711 57.103 55.300 0.154 0.000 1.107 141 M CB -0.282 32.430 32.600 0.187 0.000 1.356 141 M HN 0.214 nan 8.290 nan 0.000 0.406 142 I N -0.044 120.550 120.570 0.041 0.000 2.226 142 I HA -0.301 3.870 4.170 0.000 0.000 0.245 142 I C 1.919 177.977 176.117 -0.099 0.000 1.100 142 I CA 1.024 62.312 61.300 -0.020 0.000 1.374 142 I CB -0.732 37.275 38.000 0.013 0.000 1.057 142 I HN 0.269 nan 8.210 nan 0.000 0.413 143 D N 1.524 121.887 120.400 -0.063 0.000 2.108 143 D HA -0.212 4.428 4.640 0.000 0.000 0.190 143 D C 2.304 178.518 176.300 -0.143 0.000 0.995 143 D CA 1.890 55.843 54.000 -0.078 0.000 0.834 143 D CB -0.462 40.315 40.800 -0.038 0.000 0.967 143 D HN 0.325 nan 8.370 nan 0.000 0.446 144 A N 1.281 124.030 122.820 -0.118 0.000 1.940 144 A HA -0.251 4.069 4.320 0.000 0.000 0.221 144 A C 2.336 179.613 177.584 -0.511 0.000 1.190 144 A CA 3.252 55.201 52.037 -0.147 0.000 0.647 144 A CB -0.966 18.079 19.000 0.074 0.000 0.821 144 A HN 0.303 nan 8.150 nan 0.000 0.457 145 A N -0.595 121.678 122.820 -0.911 0.000 1.858 145 A HA -0.189 4.132 4.320 0.000 0.000 0.216 145 A C 2.122 179.349 177.584 -0.596 0.000 1.190 145 A CA 1.922 53.108 52.037 -1.420 0.000 0.617 145 A CB -0.517 17.890 19.000 -0.988 0.000 0.827 145 A HN 0.572 nan 8.150 nan 0.000 0.443 146 K N -0.272 119.927 120.400 -0.334 0.000 2.032 146 K HA -0.132 4.189 4.320 0.000 0.000 0.209 146 K C 2.356 178.862 176.600 -0.158 0.000 1.048 146 K CA 1.202 57.380 56.287 -0.182 0.000 0.927 146 K CB -0.446 31.984 32.500 -0.117 0.000 0.712 146 K HN 0.460 nan 8.250 nan 0.000 0.441 147 A N 1.781 124.505 122.820 -0.160 0.000 1.837 147 A HA -0.218 4.103 4.320 0.000 0.000 0.216 147 A C 2.390 179.912 177.584 -0.104 0.000 1.210 147 A CA 2.339 54.311 52.037 -0.107 0.000 0.632 147 A CB -1.238 17.710 19.000 -0.088 0.000 0.843 147 A HN 0.381 nan 8.150 nan 0.000 0.448 148 A N -0.985 121.759 122.820 -0.126 0.000 2.234 148 A HA -0.060 4.260 4.320 0.000 0.000 0.216 148 A C 1.080 178.609 177.584 -0.091 0.000 1.167 148 A CA 1.695 53.687 52.037 -0.075 0.000 0.698 148 A CB -1.013 17.990 19.000 0.004 0.000 0.779 148 A HN 1.304 nan 8.150 nan 0.000 0.475 149 N N -3.301 115.326 118.700 -0.122 0.000 2.725 149 N HA -0.187 4.553 4.740 0.000 0.000 0.251 149 N C -0.254 175.206 175.510 -0.083 0.000 1.031 149 N CA 1.626 54.626 53.050 -0.084 0.000 0.720 149 N CB -1.848 36.610 38.487 -0.047 0.000 0.930 149 N HN 0.963 nan 8.380 nan 0.000 0.543 150 K N 0.460 120.789 120.400 -0.118 0.000 2.395 150 K HA 0.660 4.980 4.320 0.000 0.000 0.247 150 K C -0.024 176.665 176.600 0.148 0.000 0.973 150 K CA -0.572 55.654 56.287 -0.102 0.000 0.828 150 K CB 0.912 33.404 32.500 -0.012 0.000 1.272 150 K HN 0.328 nan 8.250 nan 0.000 0.439 151 K N 0.623 121.330 120.400 0.511 0.000 2.218 151 K HA 0.519 4.839 4.320 0.000 0.000 0.276 151 K C -0.799 176.077 176.600 0.460 0.000 1.022 151 K CA -0.782 55.758 56.287 0.421 0.000 0.946 151 K CB 1.017 33.742 32.500 0.375 0.000 1.000 151 K HN 0.385 nan 8.250 nan 0.000 0.468 152 L N 4.184 125.607 121.223 0.334 0.000 2.316 152 L HA 0.416 4.756 4.340 0.000 0.000 0.280 152 L C -1.084 175.917 176.870 0.218 0.000 1.006 152 L CA -0.184 54.877 54.840 0.367 0.000 0.836 152 L CB 1.250 43.532 42.059 0.373 0.000 1.221 152 L HN 0.685 nan 8.230 nan 0.000 0.418 153 M N 5.496 125.193 119.600 0.160 0.000 2.253 153 M HA 0.526 5.007 4.480 0.000 0.000 0.314 153 M C -1.354 174.960 176.300 0.024 0.000 1.019 153 M CA -0.659 54.709 55.300 0.113 0.000 0.932 153 M CB 1.416 34.075 32.600 0.097 0.000 1.606 153 M HN 0.380 nan 8.290 nan 0.000 0.430 154 I N 3.287 123.884 120.570 0.045 0.000 2.440 154 I HA 0.265 4.435 4.170 0.000 0.000 0.294 154 I C 1.285 177.299 176.117 -0.172 0.000 0.995 154 I CA -0.329 60.911 61.300 -0.099 0.000 1.306 154 I CB 0.983 38.910 38.000 -0.121 0.000 1.407 154 I HN 0.920 nan 8.210 nan 0.000 0.501 155 G N 5.666 114.308 108.800 -0.263 0.000 3.180 155 G HA2 -0.034 3.927 3.960 0.000 0.000 0.252 155 G HA3 -0.034 3.927 3.960 0.000 0.000 0.252 155 G C -0.208 174.597 174.900 -0.157 0.000 0.871 155 G CA -0.068 44.947 45.100 -0.142 0.000 1.979 155 G HN 0.470 nan 8.290 nan 0.000 0.624 156 Y N 0.891 121.159 120.300 -0.054 0.000 2.736 156 Y HA 0.140 4.690 4.550 0.000 0.000 0.339 156 Y C 2.134 177.985 175.900 -0.082 0.000 1.301 156 Y CA -1.141 56.811 58.100 -0.246 0.000 1.676 156 Y CB 0.088 38.029 38.460 -0.865 0.000 1.725 156 Y HN 0.562 nan 8.280 nan 0.000 0.466 157 R N -1.713 118.921 120.500 0.223 0.000 2.185 157 R HA -0.208 4.132 4.340 0.000 0.000 0.247 157 R C 1.464 177.856 176.300 0.154 0.000 1.159 157 R CA 1.880 58.121 56.100 0.235 0.000 0.988 157 R CB -1.311 29.055 30.300 0.111 0.000 0.871 157 R HN 0.468 nan 8.270 nan 0.000 0.458 158 C N 0.835 120.229 119.300 0.157 0.000 2.422 158 C HA -0.024 4.436 4.460 0.000 0.000 0.286 158 C C 1.809 176.782 174.990 -0.027 0.000 1.412 158 C CA 0.485 59.587 59.018 0.141 0.000 1.786 158 C CB -1.419 26.539 27.740 0.364 0.000 1.835 158 C HN 0.568 nan 8.230 nan 0.000 0.533 159 H N -2.582 116.263 119.070 -0.375 0.000 2.547 159 H HA -0.003 4.553 4.556 0.000 0.000 0.266 159 H C 0.527 175.085 175.328 -1.284 0.000 0.988 159 H CA 0.667 56.198 56.048 -0.861 0.000 1.147 159 H CB 0.206 29.417 29.762 -0.917 0.000 1.365 159 H HN 0.590 nan 8.280 nan 0.000 0.589 160 Y N -0.678 119.609 120.300 -0.022 0.000 2.717 160 Y HA 0.117 4.667 4.550 0.000 0.000 0.250 160 Y C -0.046 175.823 175.900 -0.052 0.000 1.149 160 Y CA -0.815 57.249 58.100 -0.060 0.000 1.211 160 Y CB 0.532 38.948 38.460 -0.075 0.000 1.289 160 Y HN 0.022 nan 8.280 nan 0.000 0.552 161 D N 2.963 123.348 120.400 -0.024 0.000 2.316 161 D HA 0.149 4.789 4.640 0.000 0.000 0.245 161 D C -1.544 174.748 176.300 -0.013 0.000 1.171 161 D CA -2.554 51.436 54.000 -0.015 0.000 0.856 161 D CB 1.620 42.412 40.800 -0.014 0.000 1.090 161 D HN -0.042 nan 8.370 nan 0.000 0.476 162 P HA -0.229 nan 4.420 nan 0.000 0.216 162 P C 1.596 178.902 177.300 0.011 0.000 1.150 162 P CA 1.111 64.217 63.100 0.010 0.000 0.843 162 P CB 0.150 31.865 31.700 0.025 0.000 0.787 163 M N -0.287 119.323 119.600 0.017 0.000 2.086 163 M HA -0.137 4.343 4.480 0.000 0.000 0.261 163 M C 1.866 178.189 176.300 0.037 0.000 1.067 163 M CA 1.757 57.072 55.300 0.025 0.000 1.116 163 M CB -2.202 30.413 32.600 0.024 0.000 1.348 163 M HN -0.031 nan 8.290 nan 0.000 0.407 164 N N -0.159 118.568 118.700 0.044 0.000 2.142 164 N HA -0.109 4.632 4.740 0.000 0.000 0.186 164 N C 1.654 177.185 175.510 0.035 0.000 1.023 164 N CA 0.960 54.063 53.050 0.088 0.000 0.852 164 N CB -0.066 38.485 38.487 0.106 0.000 0.998 164 N HN 0.147 nan 8.380 nan 0.000 0.424 165 R N 0.588 121.071 120.500 -0.029 0.000 2.120 165 R HA 0.067 4.407 4.340 0.000 0.000 0.234 165 R C 1.934 178.228 176.300 -0.009 0.000 1.123 165 R CA 1.001 57.070 56.100 -0.052 0.000 0.975 165 R CB -1.098 29.162 30.300 -0.066 0.000 0.866 165 R HN 0.267 nan 8.270 nan 0.000 0.446 166 A N 1.097 123.922 122.820 0.008 0.000 1.930 166 A HA 0.015 4.335 4.320 0.000 0.000 0.217 166 A C 2.380 179.978 177.584 0.023 0.000 1.175 166 A CA 1.577 53.623 52.037 0.015 0.000 0.627 166 A CB -0.525 18.486 19.000 0.018 0.000 0.815 166 A HN 0.308 nan 8.150 nan 0.000 0.443 167 A N -0.400 122.445 122.820 0.042 0.000 1.877 167 A HA -0.041 4.279 4.320 0.000 0.000 0.216 167 A C 2.224 179.834 177.584 0.044 0.000 1.186 167 A CA 1.866 53.934 52.037 0.053 0.000 0.620 167 A CB -1.052 18.005 19.000 0.095 0.000 0.822 167 A HN 0.398 nan 8.150 nan 0.000 0.443 168 V N 0.454 120.402 119.914 0.057 0.000 2.332 168 V HA -0.305 3.815 4.120 0.000 0.000 0.248 168 V C 2.562 178.664 176.094 0.013 0.000 1.055 168 V CA 2.481 64.807 62.300 0.043 0.000 1.038 168 V CB -0.703 31.142 31.823 0.037 0.000 0.651 168 V HN 0.713 nan 8.190 nan 0.000 0.450 169 K N 0.525 120.929 120.400 0.007 0.000 2.009 169 K HA -0.232 4.089 4.320 0.000 0.000 0.210 169 K C 2.173 178.774 176.600 0.001 0.000 1.049 169 K CA 2.250 58.538 56.287 0.002 0.000 0.929 169 K CB -0.335 32.167 32.500 0.003 0.000 0.714 169 K HN 0.522 nan 8.250 nan 0.000 0.440 170 L N -0.445 120.779 121.223 0.003 0.000 2.191 170 L HA -0.056 4.285 4.340 0.000 0.000 0.212 170 L C 1.970 178.835 176.870 -0.008 0.000 1.103 170 L CA 1.480 56.319 54.840 -0.001 0.000 0.769 170 L CB -0.452 41.608 42.059 0.002 0.000 0.908 170 L HN 0.152 nan 8.230 nan 0.000 0.438 171 I N -0.710 119.853 120.570 -0.011 0.000 2.286 171 I HA -0.111 4.059 4.170 0.000 0.000 0.245 171 I C 2.597 178.697 176.117 -0.028 0.000 1.104 171 I CA 0.615 61.899 61.300 -0.027 0.000 1.397 171 I CB -0.347 37.630 38.000 -0.040 0.000 1.072 171 I HN 0.243 nan 8.210 nan 0.000 0.417 172 R N 1.270 121.758 120.500 -0.020 0.000 2.115 172 R HA -0.110 4.231 4.340 0.000 0.000 0.230 172 R C 1.502 177.795 176.300 -0.012 0.000 1.111 172 R CA 0.982 57.073 56.100 -0.016 0.000 0.976 172 R CB -0.627 29.670 30.300 -0.006 0.000 0.870 172 R HN 0.523 nan 8.270 nan 0.000 0.445 173 E N 0.757 120.952 120.200 -0.010 0.000 2.485 173 E HA -0.059 4.291 4.350 0.000 0.000 0.194 173 E C -0.175 176.418 176.600 -0.011 0.000 1.098 173 E CA -0.183 56.212 56.400 -0.008 0.000 0.878 173 E CB -0.400 29.298 29.700 -0.004 0.000 0.939 173 E HN 0.209 nan 8.360 nan 0.000 0.503 174 N N 1.272 119.963 118.700 -0.016 0.000 2.735 174 N HA -0.250 4.490 4.740 0.000 0.000 0.248 174 N C 0.454 175.953 175.510 -0.017 0.000 1.083 174 N CA 0.568 53.606 53.050 -0.019 0.000 0.703 174 N CB -0.781 37.696 38.487 -0.017 0.000 1.005 174 N HN 0.258 nan 8.380 nan 0.000 0.550 175 Q N -1.006 118.784 119.800 -0.016 0.000 2.389 175 Q HA 0.064 4.404 4.340 0.000 0.000 0.204 175 Q C 0.980 176.970 176.000 -0.017 0.000 0.944 175 Q CA 0.630 56.425 55.803 -0.013 0.000 0.908 175 Q CB 0.230 28.962 28.738 -0.009 0.000 1.002 175 Q HN 0.424 nan 8.270 nan 0.000 0.493 176 L N -1.192 120.017 121.223 -0.023 0.000 2.513 176 L HA 0.204 4.544 4.340 0.000 0.000 0.222 176 L C 1.086 177.938 176.870 -0.029 0.000 1.096 176 L CA 1.164 55.987 54.840 -0.028 0.000 0.857 176 L CB -0.036 42.001 42.059 -0.037 0.000 1.026 176 L HN 0.247 nan 8.230 nan 0.000 0.469 177 G N -0.219 108.563 108.800 -0.029 0.000 2.527 177 G HA2 -0.305 3.655 3.960 0.000 0.000 0.227 177 G HA3 -0.305 3.655 3.960 0.000 0.000 0.227 177 G C -0.013 174.865 174.900 -0.036 0.000 1.291 177 G CA -0.141 44.942 45.100 -0.028 0.000 0.904 177 G HN 0.170 nan 8.290 nan 0.000 0.577 178 K N 0.761 121.140 120.400 -0.035 0.000 2.349 178 K HA 0.455 4.776 4.320 0.000 0.000 0.288 178 K C 0.830 177.398 176.600 -0.054 0.000 1.058 178 K CA -0.456 55.805 56.287 -0.042 0.000 0.953 178 K CB -0.110 32.370 32.500 -0.034 0.000 0.997 178 K HN 0.448 nan 8.250 nan 0.000 0.477 179 L N 3.746 124.924 121.223 -0.075 0.000 2.455 179 L HA 0.096 4.436 4.340 0.000 0.000 0.272 179 L C 1.291 178.108 176.870 -0.088 0.000 1.174 179 L CA 0.110 54.892 54.840 -0.097 0.000 0.869 179 L CB 0.684 42.656 42.059 -0.146 0.000 1.130 179 L HN 0.991 nan 8.230 nan 0.000 0.474 180 G N 2.914 111.669 108.800 -0.076 0.000 2.597 180 G HA2 0.237 4.197 3.960 0.000 0.000 0.196 180 G HA3 0.237 4.197 3.960 0.000 0.000 0.196 180 G C -0.158 174.715 174.900 -0.044 0.000 1.176 180 G CA 0.018 45.086 45.100 -0.053 0.000 0.747 180 G HN 0.432 nan 8.290 nan 0.000 0.821 181 M N 1.927 121.497 119.600 -0.050 0.000 2.183 181 M HA 0.623 5.104 4.480 0.000 0.000 0.277 181 M C -1.645 174.621 176.300 -0.058 0.000 0.995 181 M CA -0.616 54.669 55.300 -0.024 0.000 0.969 181 M CB 2.107 34.715 32.600 0.014 0.000 1.659 181 M HN -0.164 nan 8.290 nan 0.000 0.462 182 V N 3.676 123.536 119.914 -0.090 0.000 2.532 182 V HA 0.827 4.947 4.120 0.000 0.000 0.295 182 V C -0.271 175.698 176.094 -0.209 0.000 1.041 182 V CA -0.421 61.782 62.300 -0.162 0.000 0.926 182 V CB 2.080 33.762 31.823 -0.236 0.000 0.992 182 V HN 0.869 nan 8.190 nan 0.000 0.457 183 T N 2.440 116.837 114.554 -0.262 0.000 2.928 183 T HA 0.641 4.991 4.350 0.000 0.000 0.296 183 T C -0.300 174.239 174.700 -0.269 0.000 1.000 183 T CA -0.628 61.207 62.100 -0.441 0.000 0.989 183 T CB 1.677 70.291 68.868 -0.424 0.000 1.005 183 T HN 0.935 nan 8.240 nan 0.000 0.442 184 T N -0.080 114.291 114.554 -0.305 0.000 2.906 184 T HA 0.798 5.148 4.350 0.000 0.000 0.295 184 T C -1.851 172.802 174.700 -0.079 0.000 1.061 184 T CA -0.797 61.273 62.100 -0.049 0.000 1.000 184 T CB 2.275 71.051 68.868 -0.153 0.000 1.103 184 T HN 0.389 nan 8.240 nan 0.000 0.486 185 D N 1.503 121.960 120.400 0.095 0.000 2.977 185 D HA 0.416 5.056 4.640 0.000 0.000 0.220 185 D C -1.390 174.960 176.300 0.083 0.000 1.267 185 D CA -0.473 53.539 54.000 0.020 0.000 0.884 185 D CB 2.138 42.921 40.800 -0.029 0.000 1.667 185 D HN 0.678 nan 8.370 nan 0.000 0.536 186 N N 0.339 119.094 118.700 0.092 0.000 2.500 186 N HA 0.515 5.255 4.740 0.000 0.000 0.291 186 N C -1.523 174.014 175.510 0.044 0.000 1.092 186 N CA -0.431 52.664 53.050 0.074 0.000 0.890 186 N CB 1.848 40.446 38.487 0.184 0.000 1.466 186 N HN 0.078 nan 8.380 nan 0.000 0.507 187 S N 0.831 116.534 115.700 0.006 0.000 2.579 187 S HA 0.696 5.166 4.470 0.000 0.000 0.272 187 S C -1.779 172.839 174.600 0.030 0.000 1.141 187 S CA -0.787 57.427 58.200 0.023 0.000 0.843 187 S CB 2.407 65.621 63.200 0.023 0.000 1.122 187 S HN 0.412 nan 8.310 nan 0.000 0.468 188 D N 0.763 121.216 120.400 0.088 0.000 2.747 188 D HA 0.191 4.831 4.640 0.000 0.000 0.218 188 D C -1.142 175.251 176.300 0.155 0.000 1.230 188 D CA -0.336 53.720 54.000 0.093 0.000 0.774 188 D CB 2.005 42.846 40.800 0.068 0.000 1.667 188 D HN 0.309 nan 8.370 nan 0.000 0.499 189 V N 3.073 123.050 119.914 0.106 0.000 2.493 189 V HA 0.032 4.152 4.120 0.000 0.000 0.292 189 V C 0.855 176.987 176.094 0.064 0.000 1.016 189 V CA 0.239 62.602 62.300 0.104 0.000 1.097 189 V CB 0.464 32.328 31.823 0.067 0.000 0.947 189 V HN 0.504 nan 8.190 nan 0.000 0.479 190 M N 5.729 125.353 119.600 0.039 0.000 2.105 190 M HA 0.278 4.758 4.480 0.000 0.000 0.350 190 M C 0.046 176.269 176.300 -0.128 0.000 1.308 190 M CA -0.194 55.015 55.300 -0.152 0.000 1.108 190 M CB 0.171 32.500 32.600 -0.451 0.000 1.622 190 M HN 0.646 nan 8.290 nan 0.000 0.468 191 D N 2.989 123.316 120.400 -0.122 0.000 2.629 191 D HA -0.114 4.526 4.640 0.000 0.000 0.228 191 D C 0.428 176.647 176.300 -0.136 0.000 1.127 191 D CA 0.467 54.408 54.000 -0.098 0.000 0.855 191 D CB 0.863 41.612 40.800 -0.085 0.000 1.180 191 D HN 0.688 nan 8.370 nan 0.000 0.484 192 Q N 2.534 122.269 119.800 -0.107 0.000 2.354 192 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 192 Q C 0.020 175.953 176.000 -0.111 0.000 0.933 192 Q CA 0.031 55.755 55.803 -0.131 0.000 0.901 192 Q CB -0.054 28.625 28.738 -0.099 0.000 1.007 192 Q HN 0.614 nan 8.270 nan 0.000 0.495 193 N N 2.304 120.956 118.700 -0.081 0.000 2.211 193 N HA -0.152 4.589 4.740 0.000 0.000 0.283 193 N C -0.822 174.645 175.510 -0.071 0.000 1.393 193 N CA 1.426 54.438 53.050 -0.063 0.000 0.954 193 N CB -1.320 37.140 38.487 -0.046 0.000 1.349 193 N HN 0.248 nan 8.380 nan 0.000 0.491 194 D N 2.242 122.601 120.400 -0.068 0.000 3.359 194 D HA -0.108 4.532 4.640 0.000 0.000 0.212 194 D C -1.175 175.074 176.300 -0.085 0.000 1.160 194 D CA 0.224 54.184 54.000 -0.067 0.000 1.008 194 D CB -0.959 39.815 40.800 -0.043 0.000 0.809 194 D HN 0.597 nan 8.370 nan 0.000 0.387 195 P HA -0.040 nan 4.420 nan 0.000 0.229 195 P C 1.331 178.569 177.300 -0.103 0.000 1.147 195 P CA 1.396 64.407 63.100 -0.148 0.000 0.766 195 P CB 0.031 31.614 31.700 -0.196 0.000 0.775 196 A N -0.766 122.013 122.820 -0.068 0.000 2.132 196 A HA 0.116 4.436 4.320 0.000 0.000 0.213 196 A C 2.288 179.862 177.584 -0.017 0.000 1.154 196 A CA 1.144 53.159 52.037 -0.036 0.000 0.753 196 A CB -0.941 18.042 19.000 -0.027 0.000 0.826 196 A HN 0.295 nan 8.150 nan 0.000 0.469 197 Q N -1.070 118.713 119.800 -0.028 0.000 2.360 197 Q HA 0.244 4.585 4.340 0.000 0.000 0.202 197 Q C 0.733 176.730 176.000 -0.004 0.000 0.915 197 Q CA 0.313 56.112 55.803 -0.006 0.000 0.943 197 Q CB -0.088 28.642 28.738 -0.013 0.000 1.064 197 Q HN 0.517 nan 8.270 nan 0.000 0.511 198 Q N -0.190 119.583 119.800 -0.045 0.000 2.325 198 Q HA 0.225 4.565 4.340 0.000 0.000 0.270 198 Q C 0.277 176.231 176.000 -0.077 0.000 1.020 198 Q CA -0.784 54.953 55.803 -0.111 0.000 0.785 198 Q CB 0.944 29.547 28.738 -0.225 0.000 1.259 198 Q HN 0.827 nan 8.270 nan 0.000 0.452 199 W N 4.643 125.926 121.300 -0.029 0.000 2.595 199 W HA 0.043 4.703 4.660 0.000 0.000 0.257 199 W C 0.485 176.995 176.519 -0.015 0.000 1.267 199 W CA 0.012 57.343 57.345 -0.024 0.000 1.300 199 W CB 0.023 29.471 29.460 -0.021 0.000 1.120 199 W HN 0.548 nan 8.180 nan 0.000 0.618 200 R N 0.893 120.931 120.500 -0.771 0.000 2.235 200 R HA 0.048 4.388 4.340 0.000 0.000 0.213 200 R C 2.073 178.229 176.300 -0.239 0.000 1.059 200 R CA 0.754 56.437 56.100 -0.696 0.000 0.997 200 R CB -0.144 29.656 30.300 -0.833 0.000 0.884 200 R HN 0.277 nan 8.270 nan 0.000 0.462 201 L N 0.235 121.338 121.223 -0.201 0.000 2.592 201 L HA 0.137 4.477 4.340 0.000 0.000 0.227 201 L C 0.323 177.171 176.870 -0.038 0.000 1.127 201 L CA 0.088 54.855 54.840 -0.121 0.000 0.884 201 L CB 0.063 42.010 42.059 -0.188 0.000 1.065 201 L HN -0.058 nan 8.230 nan 0.000 0.457 202 R N 0.895 121.402 120.500 0.012 0.000 2.207 202 R HA 0.319 4.659 4.340 0.000 0.000 0.334 202 R C 1.301 177.641 176.300 0.066 0.000 1.013 202 R CA 0.106 56.233 56.100 0.046 0.000 0.858 202 R CB 1.031 31.381 30.300 0.084 0.000 1.094 202 R HN 0.074 nan 8.270 nan 0.000 0.457 203 R N 3.357 123.877 120.500 0.034 0.000 2.115 203 R HA -0.204 4.136 4.340 0.000 0.000 0.239 203 R C 1.586 177.911 176.300 0.041 0.000 1.133 203 R CA 1.860 57.975 56.100 0.024 0.000 0.935 203 R CB -0.901 29.395 30.300 -0.007 0.000 0.853 203 R HN 0.636 nan 8.270 nan 0.000 0.433 204 E N 0.821 121.041 120.200 0.033 0.000 2.086 204 E HA -0.155 4.195 4.350 0.000 0.000 0.200 204 E C 2.064 178.688 176.600 0.041 0.000 1.012 204 E CA 1.435 57.852 56.400 0.028 0.000 0.812 204 E CB -0.191 29.520 29.700 0.020 0.000 0.743 204 E HN 0.449 nan 8.360 nan 0.000 0.453 205 L N -0.565 120.710 121.223 0.086 0.000 2.270 205 L HA 0.090 4.430 4.340 0.000 0.000 0.210 205 L C 2.121 179.121 176.870 0.216 0.000 1.104 205 L CA 1.096 56.001 54.840 0.109 0.000 0.804 205 L CB -1.281 40.892 42.059 0.190 0.000 0.937 205 L HN 0.023 nan 8.230 nan 0.000 0.450 206 A N -1.140 121.843 122.820 0.270 0.000 1.909 206 A HA 0.423 4.744 4.320 0.000 0.000 0.209 206 A C 1.930 179.615 177.584 0.168 0.000 1.247 206 A CA 1.283 53.516 52.037 0.326 0.000 0.660 206 A CB -0.208 18.931 19.000 0.231 0.000 0.910 206 A HN 0.413 nan 8.150 nan 0.000 0.465 207 G N -2.562 106.297 108.800 0.097 0.000 2.258 207 G HA2 0.264 4.224 3.960 0.000 0.000 0.233 207 G HA3 0.264 4.224 3.960 0.000 0.000 0.233 207 G C 0.907 175.841 174.900 0.056 0.000 1.006 207 G CA 0.492 45.629 45.100 0.062 0.000 0.620 207 G HN 2.070 nan 8.290 nan 0.000 0.511 208 G N -1.566 107.286 108.800 0.087 0.000 2.441 208 G HA2 0.697 4.657 3.960 0.000 0.000 0.294 208 G HA3 0.697 4.657 3.960 0.000 0.000 0.294 208 G C 0.373 175.358 174.900 0.142 0.000 1.393 208 G CA 0.853 45.995 45.100 0.070 0.000 0.796 208 G HN 1.374 nan 8.290 nan 0.000 0.494 209 G N -0.565 108.331 108.800 0.159 0.000 2.928 209 G HA2 0.437 4.397 3.960 0.000 0.000 0.163 209 G HA3 0.437 4.397 3.960 0.000 0.000 0.163 209 G C 1.880 176.759 174.900 -0.035 0.000 1.573 209 G CA 1.482 46.700 45.100 0.196 0.000 1.084 209 G HN 1.665 nan 8.290 nan 0.000 0.569 210 S N -0.539 114.855 115.700 -0.510 0.000 2.419 210 S HA -0.156 4.314 4.470 0.000 0.000 0.235 210 S C 2.309 176.740 174.600 -0.283 0.000 1.019 210 S CA 1.531 59.206 58.200 -0.876 0.000 0.982 210 S CB -0.370 62.326 63.200 -0.840 0.000 0.789 210 S HN 0.351 nan 8.310 nan 0.000 0.490 211 L N 1.224 122.373 121.223 -0.122 0.000 1.994 211 L HA 0.060 4.400 4.340 0.000 0.000 0.208 211 L C 2.538 179.319 176.870 -0.147 0.000 1.071 211 L CA 1.893 56.621 54.840 -0.187 0.000 0.745 211 L CB -0.890 40.944 42.059 -0.376 0.000 0.892 211 L HN 0.223 nan 8.230 nan 0.000 0.431 212 M N -0.708 118.880 119.600 -0.019 0.000 2.108 212 M HA -0.219 4.261 4.480 0.000 0.000 0.261 212 M C 2.083 178.408 176.300 0.042 0.000 1.066 212 M CA 1.949 57.267 55.300 0.029 0.000 1.107 212 M CB -1.308 31.375 32.600 0.139 0.000 1.356 212 M HN 0.409 nan 8.290 nan 0.000 0.406 213 D N 0.045 120.479 120.400 0.057 0.000 2.091 213 D HA -0.065 4.575 4.640 0.000 0.000 0.199 213 D C 1.773 178.165 176.300 0.154 0.000 0.980 213 D CA 1.445 55.514 54.000 0.113 0.000 0.831 213 D CB 0.238 41.137 40.800 0.166 0.000 0.987 213 D HN 0.518 nan 8.370 nan 0.000 0.460 214 I N -4.874 115.767 120.570 0.118 0.000 4.770 214 I HA 0.446 4.616 4.170 0.000 0.000 0.327 214 I C 2.080 178.394 176.117 0.329 0.000 1.271 214 I CA 0.117 61.604 61.300 0.311 0.000 1.320 214 I CB -0.137 37.979 38.000 0.194 0.000 1.319 214 I HN -0.028 nan 8.210 nan 0.000 0.462 215 G N 2.558 111.450 108.800 0.153 0.000 2.450 215 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 215 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 215 G C 1.610 176.586 174.900 0.126 0.000 1.130 215 G CA 1.141 46.381 45.100 0.233 0.000 0.760 215 G HN 0.509 nan 8.290 nan 0.000 0.557 216 I N -0.773 119.787 120.570 -0.017 0.000 2.381 216 I HA -0.289 3.882 4.170 0.000 0.000 0.255 216 I C 2.313 178.441 176.117 0.018 0.000 1.140 216 I CA 1.366 62.619 61.300 -0.077 0.000 1.404 216 I CB -0.009 37.926 38.000 -0.110 0.000 1.075 216 I HN 0.287 nan 8.210 nan 0.000 0.433 217 Y N 0.625 121.039 120.300 0.190 0.000 2.200 217 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 217 Y C 2.573 178.650 175.900 0.295 0.000 1.137 217 Y CA 1.581 59.855 58.100 0.289 0.000 1.163 217 Y CB -1.014 37.631 38.460 0.308 0.000 0.988 217 Y HN 0.197 nan 8.280 nan 0.000 0.518 218 G N -0.275 108.798 108.800 0.456 0.000 2.404 218 G HA2 -0.234 3.727 3.960 0.000 0.000 0.215 218 G HA3 -0.234 3.727 3.960 0.000 0.000 0.215 218 G C 1.623 176.544 174.900 0.034 0.000 1.174 218 G CA 0.953 46.164 45.100 0.186 0.000 0.780 218 G HN 0.311 nan 8.290 nan 0.000 0.537 219 L N 1.388 122.710 121.223 0.165 0.000 1.989 219 L HA -0.035 4.305 4.340 0.000 0.000 0.211 219 L C 2.261 179.100 176.870 -0.051 0.000 1.071 219 L CA 2.614 57.481 54.840 0.045 0.000 0.749 219 L CB -1.073 40.881 42.059 -0.175 0.000 0.890 219 L HN 0.290 nan 8.230 nan 0.000 0.431 220 N N -0.636 118.036 118.700 -0.046 0.000 2.166 220 N HA -0.126 4.615 4.740 0.000 0.000 0.186 220 N C 1.832 177.201 175.510 -0.234 0.000 1.019 220 N CA 1.491 54.514 53.050 -0.044 0.000 0.856 220 N CB -0.487 38.008 38.487 0.013 0.000 0.993 220 N HN 0.496 nan 8.380 nan 0.000 0.426 221 G N -1.329 107.204 108.800 -0.445 0.000 2.402 221 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 221 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 221 G C 1.495 175.790 174.900 -1.009 0.000 1.162 221 G CA 1.241 45.643 45.100 -1.162 0.000 0.777 221 G HN 0.312 nan 8.290 nan 0.000 0.539 222 T N 0.856 115.031 114.554 -0.631 0.000 2.720 222 T HA -0.125 4.225 4.350 0.000 0.000 0.268 222 T C 2.507 176.952 174.700 -0.424 0.000 1.037 222 T CA 1.359 63.184 62.100 -0.458 0.000 1.144 222 T CB -0.142 68.615 68.868 -0.185 0.000 0.864 222 T HN 0.299 nan 8.240 nan 0.000 0.444 223 R N 0.430 120.761 120.500 -0.281 0.000 2.062 223 R HA -0.088 4.253 4.340 0.000 0.000 0.231 223 R C 2.487 178.542 176.300 -0.408 0.000 1.136 223 R CA 1.824 57.808 56.100 -0.192 0.000 0.948 223 R CB -0.539 29.796 30.300 0.058 0.000 0.845 223 R HN 0.676 nan 8.270 nan 0.000 0.430 224 Y N -0.578 119.594 120.300 -0.214 0.000 2.516 224 Y HA 0.156 4.707 4.550 0.000 0.000 0.291 224 Y C 1.634 177.377 175.900 -0.263 0.000 1.131 224 Y CA 0.241 58.208 58.100 -0.222 0.000 1.281 224 Y CB -0.470 37.968 38.460 -0.036 0.000 1.013 224 Y HN -0.079 nan 8.280 nan 0.000 0.554 225 L N -0.216 120.812 121.223 -0.326 0.000 2.095 225 L HA -0.038 4.302 4.340 0.000 0.000 0.204 225 L C 2.258 178.962 176.870 -0.276 0.000 1.080 225 L CA 0.828 55.535 54.840 -0.221 0.000 0.759 225 L CB -0.257 41.608 42.059 -0.324 0.000 0.914 225 L HN 0.278 nan 8.230 nan 0.000 0.439 226 L N -0.586 120.382 121.223 -0.425 0.000 2.240 226 L HA 0.061 4.401 4.340 0.000 0.000 0.211 226 L C 1.286 177.894 176.870 -0.437 0.000 1.106 226 L CA 0.706 55.268 54.840 -0.463 0.000 0.793 226 L CB -0.501 41.123 42.059 -0.726 0.000 0.927 226 L HN 0.508 nan 8.230 nan 0.000 0.446 227 G N 1.365 109.793 108.800 -0.621 0.000 2.225 227 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 227 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 227 G C -0.018 174.498 174.900 -0.641 0.000 1.060 227 G CA 0.622 45.245 45.100 -0.796 0.000 0.833 227 G HN 0.585 nan 8.290 nan 0.000 0.498 228 E N -1.845 117.994 120.200 -0.603 0.000 2.439 228 E HA 0.642 4.992 4.350 0.000 0.000 0.279 228 E C -1.352 175.368 176.600 0.200 0.000 1.077 228 E CA -1.271 55.094 56.400 -0.058 0.000 0.849 228 E CB 0.867 30.582 29.700 0.025 0.000 1.408 228 E HN -0.005 nan 8.360 nan 0.000 0.457 229 E N 1.140 121.529 120.200 0.314 0.000 2.202 229 E HA 0.389 4.739 4.350 0.000 0.000 0.272 229 E C -2.323 174.223 176.600 -0.090 0.000 0.951 229 E CA -2.239 54.298 56.400 0.227 0.000 0.813 229 E CB 1.589 31.395 29.700 0.177 0.000 1.151 229 E HN 0.339 nan 8.360 nan 0.000 0.398 230 P HA 0.145 nan 4.420 nan 0.000 0.276 230 P C 0.657 177.588 177.300 -0.614 0.000 1.230 230 P CA 0.031 62.472 63.100 -1.098 0.000 0.776 230 P CB 0.679 31.832 31.700 -0.912 0.000 0.888 231 I N -0.610 119.656 120.570 -0.507 0.000 3.854 231 I HA 0.363 4.534 4.170 0.000 0.000 0.312 231 I C 0.548 176.474 176.117 -0.317 0.000 1.273 231 I CA 0.284 61.371 61.300 -0.355 0.000 1.298 231 I CB 0.338 38.209 38.000 -0.215 0.000 1.071 231 I HN 0.245 nan 8.210 nan 0.000 0.428 232 E N 1.007 121.018 120.200 -0.315 0.000 2.356 232 E HA 0.664 5.014 4.350 0.000 0.000 0.275 232 E C -1.757 174.720 176.600 -0.206 0.000 0.904 232 E CA -0.693 55.578 56.400 -0.215 0.000 0.757 232 E CB 3.447 33.061 29.700 -0.143 0.000 1.232 232 E HN 0.011 nan 8.360 nan 0.000 0.442 233 V N 3.387 123.223 119.914 -0.130 0.000 2.888 233 V HA 0.588 4.708 4.120 0.000 0.000 0.309 233 V C -0.791 175.300 176.094 -0.005 0.000 1.114 233 V CA -0.679 61.577 62.300 -0.073 0.000 0.940 233 V CB 2.185 33.953 31.823 -0.092 0.000 1.021 233 V HN 0.675 nan 8.190 nan 0.000 0.426 234 R N 2.042 122.568 120.500 0.044 0.000 2.725 234 R HA 0.939 5.279 4.340 0.000 0.000 0.277 234 R C -0.942 175.442 176.300 0.140 0.000 0.987 234 R CA -0.550 55.594 56.100 0.074 0.000 0.901 234 R CB 2.484 32.816 30.300 0.053 0.000 1.207 234 R HN 0.912 nan 8.270 nan 0.000 0.463 235 A N 1.337 124.253 122.820 0.160 0.000 2.586 235 A HA 0.660 4.980 4.320 0.000 0.000 0.290 235 A C -2.260 175.486 177.584 0.270 0.000 1.086 235 A CA -0.577 51.597 52.037 0.228 0.000 0.665 235 A CB 1.743 20.880 19.000 0.230 0.000 1.279 235 A HN 0.671 nan 8.150 nan 0.000 0.423 236 Y N -0.313 120.068 120.300 0.135 0.000 2.519 236 Y HA 0.690 5.240 4.550 0.000 0.000 0.336 236 Y C -0.613 175.373 175.900 0.143 0.000 1.089 236 Y CA 0.174 58.344 58.100 0.117 0.000 1.025 236 Y CB 1.919 40.429 38.460 0.083 0.000 1.318 236 Y HN 1.138 nan 8.280 nan 0.000 0.452 237 T N 4.642 118.730 114.554 -0.777 0.000 2.906 237 T HA 0.641 4.991 4.350 0.000 0.000 0.295 237 T C -2.504 171.788 174.700 -0.679 0.000 1.061 237 T CA -0.357 61.428 62.100 -0.526 0.000 1.000 237 T CB 1.152 69.919 68.868 -0.168 0.000 1.103 237 T HN 0.649 nan 8.240 nan 0.000 0.486 238 Y N 1.593 121.644 120.300 -0.416 0.000 2.436 238 Y HA 0.592 5.142 4.550 0.000 0.000 0.327 238 Y C -1.401 174.410 175.900 -0.149 0.000 1.138 238 Y CA -0.526 57.432 58.100 -0.238 0.000 1.042 238 Y CB 1.807 40.211 38.460 -0.094 0.000 1.302 238 Y HN 0.709 nan 8.280 nan 0.000 0.439 239 S N 4.248 119.353 115.700 -0.992 0.000 2.541 239 S HA 0.223 4.693 4.470 0.000 0.000 0.280 239 S C -1.681 172.413 174.600 -0.844 0.000 1.112 239 S CA -0.946 56.820 58.200 -0.722 0.000 0.925 239 S CB 1.650 64.635 63.200 -0.359 0.000 1.067 239 S HN 0.708 nan 8.310 nan 0.000 0.479 240 D N 2.104 122.271 120.400 -0.388 0.000 2.434 240 D HA 0.159 4.799 4.640 0.000 0.000 0.252 240 D C -1.640 174.633 176.300 -0.044 0.000 1.185 240 D CA -1.483 52.444 54.000 -0.122 0.000 0.886 240 D CB 0.940 41.801 40.800 0.101 0.000 1.148 240 D HN 0.089 nan 8.370 nan 0.000 0.483 241 P HA -0.018 nan 4.420 nan 0.000 0.230 241 P C 0.224 177.538 177.300 0.023 0.000 1.158 241 P CA 0.608 63.707 63.100 -0.002 0.000 0.769 241 P CB 0.281 31.995 31.700 0.022 0.000 0.807 242 N N -1.005 117.720 118.700 0.041 0.000 2.235 242 N HA 0.009 4.749 4.740 0.000 0.000 0.209 242 N C -0.125 175.400 175.510 0.025 0.000 1.122 242 N CA 0.315 53.384 53.050 0.032 0.000 0.845 242 N CB 0.124 38.635 38.487 0.041 0.000 1.004 242 N HN 0.126 nan 8.380 nan 0.000 0.499 243 D N 1.108 121.534 120.400 0.042 0.000 2.373 243 D HA 0.111 4.751 4.640 0.000 0.000 0.227 243 D C 0.754 176.979 176.300 -0.125 0.000 1.091 243 D CA -0.188 53.812 54.000 -0.000 0.000 0.840 243 D CB 1.197 42.090 40.800 0.155 0.000 1.060 243 D HN 0.080 nan 8.370 nan 0.000 0.502 244 E N 2.476 122.583 120.200 -0.154 0.000 2.219 244 E HA -0.228 4.123 4.350 0.000 0.000 0.198 244 E C 1.524 177.945 176.600 -0.298 0.000 0.998 244 E CA 0.945 57.239 56.400 -0.176 0.000 0.818 244 E CB 0.239 29.853 29.700 -0.143 0.000 0.741 244 E HN 0.452 nan 8.360 nan 0.000 0.477 245 R N 0.195 120.359 120.500 -0.560 0.000 2.092 245 R HA -0.057 4.283 4.340 0.000 0.000 0.231 245 R C 0.624 176.444 176.300 -0.799 0.000 1.119 245 R CA 0.847 56.434 56.100 -0.854 0.000 0.970 245 R CB -0.066 29.395 30.300 -1.399 0.000 0.864 245 R HN 0.135 nan 8.270 nan 0.000 0.440 246 F N 0.032 119.951 119.950 -0.052 0.000 2.899 246 F HA 0.207 4.734 4.527 0.000 0.000 0.308 246 F C 1.026 176.792 175.800 -0.057 0.000 1.221 246 F CA -0.593 57.381 58.000 -0.043 0.000 1.265 246 F CB 0.376 39.351 39.000 -0.042 0.000 1.253 246 F HN -0.274 nan 8.300 nan 0.000 0.534 247 V N -0.612 119.305 119.914 0.005 0.000 2.992 247 V HA -0.029 4.091 4.120 0.000 0.000 0.250 247 V C 1.557 177.652 176.094 0.000 0.000 1.090 247 V CA 1.467 63.764 62.300 -0.005 0.000 1.101 247 V CB -0.056 31.744 31.823 -0.038 0.000 0.743 247 V HN 0.458 nan 8.190 nan 0.000 0.468 248 E N -0.238 119.966 120.200 0.007 0.000 2.367 248 E HA 0.170 4.520 4.350 0.000 0.000 0.204 248 E C 0.374 176.977 176.600 0.005 0.000 0.840 248 E CA 0.329 56.727 56.400 -0.002 0.000 1.051 248 E CB 1.376 31.072 29.700 -0.007 0.000 1.051 248 E HN 0.482 nan 8.360 nan 0.000 0.509 249 V N 0.929 120.880 119.914 0.062 0.000 2.667 249 V HA 0.355 4.475 4.120 0.000 0.000 0.308 249 V C -0.148 176.050 176.094 0.173 0.000 1.048 249 V CA -1.155 61.201 62.300 0.093 0.000 0.928 249 V CB 1.812 33.730 31.823 0.158 0.000 1.004 249 V HN 0.099 nan 8.190 nan 0.000 0.444 250 E N 2.533 122.778 120.200 0.075 0.000 2.398 250 E HA 0.041 4.391 4.350 0.000 0.000 0.263 250 E C -0.086 176.502 176.600 -0.021 0.000 1.046 250 E CA 0.363 56.770 56.400 0.011 0.000 0.908 250 E CB 1.651 31.335 29.700 -0.025 0.000 0.963 250 E HN 0.900 nan 8.360 nan 0.000 0.431 251 D N 2.918 123.087 120.400 -0.385 0.000 2.214 251 D HA -0.022 4.618 4.640 0.000 0.000 0.217 251 D C -0.094 175.996 176.300 -0.350 0.000 0.973 251 D CA 0.863 54.401 54.000 -0.770 0.000 0.880 251 D CB 0.431 40.143 40.800 -1.813 0.000 1.031 251 D HN 0.402 nan 8.370 nan 0.000 0.468 252 R N -0.231 120.118 120.500 -0.251 0.000 2.621 252 R HA 0.647 4.988 4.340 0.000 0.000 0.292 252 R C -1.132 175.157 176.300 -0.018 0.000 0.969 252 R CA -0.694 55.352 56.100 -0.090 0.000 0.887 252 R CB 2.619 32.899 30.300 -0.033 0.000 1.180 252 R HN 0.176 nan 8.270 nan 0.000 0.450 253 I N 3.579 124.195 120.570 0.077 0.000 2.644 253 I HA 0.429 4.599 4.170 0.000 0.000 0.291 253 I C -1.487 174.799 176.117 0.283 0.000 1.180 253 I CA -0.738 60.658 61.300 0.160 0.000 1.040 253 I CB 1.629 39.743 38.000 0.189 0.000 1.255 253 I HN 0.595 nan 8.210 nan 0.000 0.422 254 I N 7.170 127.882 120.570 0.237 0.000 2.404 254 I HA 0.438 4.608 4.170 0.000 0.000 0.293 254 I C -1.298 174.968 176.117 0.249 0.000 0.992 254 I CA -0.436 60.937 61.300 0.121 0.000 1.149 254 I CB 1.284 39.342 38.000 0.097 0.000 1.315 254 I HN 0.598 nan 8.210 nan 0.000 0.446 255 W N 6.091 127.415 121.300 0.041 0.000 2.936 255 W HA 0.663 5.323 4.660 0.000 0.000 0.338 255 W C -1.359 175.181 176.519 0.035 0.000 1.121 255 W CA -0.772 56.586 57.345 0.022 0.000 1.209 255 W CB 0.853 30.297 29.460 -0.028 0.000 1.420 255 W HN 0.337 nan 8.180 nan 0.000 0.516 256 Q N 4.234 124.131 119.800 0.162 0.000 2.356 256 Q HA 0.595 4.935 4.340 0.000 0.000 0.270 256 Q C -1.467 174.596 176.000 0.105 0.000 1.058 256 Q CA -0.555 55.300 55.803 0.086 0.000 0.802 256 Q CB 2.067 30.835 28.738 0.049 0.000 1.303 256 Q HN 0.939 nan 8.270 nan 0.000 0.444 257 M N 2.360 122.017 119.600 0.095 0.000 2.619 257 M HA 0.594 5.074 4.480 0.000 0.000 0.297 257 M C -0.580 175.708 176.300 -0.020 0.000 1.229 257 M CA -0.817 54.475 55.300 -0.013 0.000 0.860 257 M CB 3.178 35.740 32.600 -0.062 0.000 1.741 257 M HN 0.470 nan 8.290 nan 0.000 0.462 258 R N 0.770 121.148 120.500 -0.202 0.000 2.686 258 R HA 0.765 5.106 4.340 0.000 0.000 0.286 258 R C -1.943 174.156 176.300 -0.334 0.000 0.969 258 R CA -0.370 55.676 56.100 -0.090 0.000 0.898 258 R CB 1.725 31.988 30.300 -0.061 0.000 1.183 258 R HN 0.544 nan 8.270 nan 0.000 0.456 259 F N 0.990 120.904 119.950 -0.060 0.000 2.572 259 F HA 0.438 4.965 4.527 0.000 0.000 0.342 259 F C 1.502 177.269 175.800 -0.056 0.000 1.064 259 F CA -1.061 56.899 58.000 -0.067 0.000 1.008 259 F CB 0.847 39.801 39.000 -0.077 0.000 1.303 259 F HN 0.467 nan 8.300 nan 0.000 0.492 260 R N 0.628 121.206 120.500 0.130 0.000 2.081 260 R HA -0.122 4.219 4.340 0.000 0.000 0.235 260 R C 1.982 178.316 176.300 0.058 0.000 1.131 260 R CA 1.955 58.090 56.100 0.058 0.000 0.960 260 R CB -0.650 29.677 30.300 0.045 0.000 0.856 260 R HN 0.681 nan 8.270 nan 0.000 0.436 261 S N -1.399 114.345 115.700 0.073 0.000 2.547 261 S HA 0.083 4.553 4.470 0.000 0.000 0.235 261 S C 1.430 176.046 174.600 0.027 0.000 0.980 261 S CA 0.656 58.874 58.200 0.029 0.000 0.941 261 S CB -0.162 63.036 63.200 -0.005 0.000 0.763 261 S HN 0.623 nan 8.310 nan 0.000 0.532 262 G N 0.423 109.256 108.800 0.056 0.000 2.175 262 G HA2 -0.094 3.866 3.960 0.000 0.000 0.244 262 G HA3 -0.094 3.866 3.960 0.000 0.000 0.244 262 G C 0.267 175.198 174.900 0.051 0.000 0.982 262 G CA -0.036 45.090 45.100 0.043 0.000 0.641 262 G HN 1.272 nan 8.290 nan 0.000 0.527 263 A N -0.288 122.567 122.820 0.059 0.000 2.366 263 A HA 0.771 5.091 4.320 0.000 0.000 0.249 263 A C 0.415 178.081 177.584 0.138 0.000 1.084 263 A CA 0.426 52.472 52.037 0.015 0.000 0.794 263 A CB 0.450 19.360 19.000 -0.150 0.000 1.034 263 A HN 0.964 nan 8.150 nan 0.000 0.491 264 L N 0.505 121.776 121.223 0.080 0.000 2.309 264 L HA 0.735 5.075 4.340 0.000 0.000 0.261 264 L C 0.126 177.065 176.870 0.115 0.000 1.021 264 L CA -0.530 54.392 54.840 0.137 0.000 0.823 264 L CB 2.512 44.614 42.059 0.072 0.000 1.366 264 L HN 0.928 nan 8.230 nan 0.000 0.423 265 S N -0.849 114.945 115.700 0.157 0.000 2.550 265 S HA 0.688 5.159 4.470 0.000 0.000 0.270 265 S C -1.382 173.275 174.600 0.095 0.000 1.145 265 S CA -0.873 57.385 58.200 0.096 0.000 0.852 265 S CB 1.780 65.048 63.200 0.113 0.000 1.119 265 S HN 0.818 nan 8.310 nan 0.000 0.465 266 H N -0.985 117.996 119.070 -0.148 0.000 2.934 266 H HA 0.831 5.387 4.556 0.000 0.000 0.340 266 H C -0.275 174.816 175.328 -0.394 0.000 1.008 266 H CA -0.797 55.103 56.048 -0.247 0.000 1.317 266 H CB 1.199 30.862 29.762 -0.166 0.000 1.670 266 H HN 1.004 nan 8.280 nan 0.000 0.516 267 G N 1.069 109.397 108.800 -0.787 0.000 2.725 267 G HA2 0.812 4.772 3.960 0.000 0.000 0.288 267 G HA3 0.812 4.772 3.960 0.000 0.000 0.288 267 G C -1.603 172.453 174.900 -1.408 0.000 1.399 267 G CA -0.710 43.762 45.100 -1.047 0.000 0.859 267 G HN 1.046 nan 8.290 nan 0.000 0.479 268 A N -0.529 121.677 122.820 -1.024 0.000 2.610 268 A HA 0.916 5.236 4.320 0.000 0.000 0.291 268 A C -0.410 177.131 177.584 -0.071 0.000 1.086 268 A CA 0.094 51.789 52.037 -0.570 0.000 0.677 268 A CB 1.429 20.292 19.000 -0.229 0.000 1.278 268 A HN 2.133 nan 8.150 nan 0.000 0.414 269 S N -0.194 115.623 115.700 0.196 0.000 2.548 269 S HA 0.879 5.349 4.470 0.000 0.000 0.286 269 S C -0.576 174.038 174.600 0.025 0.000 1.098 269 S CA -0.231 58.064 58.200 0.158 0.000 0.930 269 S CB 1.674 65.002 63.200 0.213 0.000 1.070 269 S HN 1.970 nan 8.310 nan 0.000 0.480 270 S N 0.640 116.323 115.700 -0.030 0.000 2.540 270 S HA 0.620 5.090 4.470 0.000 0.000 0.275 270 S C -1.343 173.264 174.600 0.011 0.000 1.123 270 S CA -0.489 57.688 58.200 -0.039 0.000 0.907 270 S CB 1.075 64.279 63.200 0.005 0.000 1.081 270 S HN 0.716 nan 8.310 nan 0.000 0.476 271 Y N 2.197 122.474 120.300 -0.039 0.000 2.467 271 Y HA 0.281 4.831 4.550 0.000 0.000 0.250 271 Y C 1.926 177.894 175.900 0.114 0.000 1.155 271 Y CA 0.145 58.277 58.100 0.052 0.000 1.249 271 Y CB 0.502 39.051 38.460 0.148 0.000 1.146 271 Y HN 0.725 nan 8.280 nan 0.000 0.524 272 S N -1.765 114.050 115.700 0.192 0.000 2.650 272 S HA 0.235 4.705 4.470 0.000 0.000 0.240 272 S C 0.396 175.064 174.600 0.114 0.000 1.007 272 S CA -0.178 58.129 58.200 0.178 0.000 0.984 272 S CB -0.285 63.008 63.200 0.156 0.000 0.910 272 S HN 0.163 nan 8.310 nan 0.000 0.509 273 T N 0.095 114.706 114.554 0.095 0.000 2.900 273 T HA 0.616 4.967 4.350 0.000 0.000 0.295 273 T C 0.055 174.790 174.700 0.058 0.000 1.044 273 T CA -0.638 61.501 62.100 0.064 0.000 0.995 273 T CB 1.320 70.215 68.868 0.045 0.000 1.072 273 T HN 0.224 nan 8.240 nan 0.000 0.473 274 T N 0.352 114.931 114.554 0.042 0.000 2.663 274 T HA 0.210 4.560 4.350 0.000 0.000 0.325 274 T C 0.474 175.184 174.700 0.016 0.000 1.059 274 T CA -0.612 61.507 62.100 0.032 0.000 1.039 274 T CB -0.667 68.215 68.868 0.023 0.000 0.996 274 T HN 0.783 nan 8.240 nan 0.000 0.539 275 T N 2.616 117.173 114.554 0.005 0.000 2.596 275 T HA 0.185 4.535 4.350 0.000 0.000 0.252 275 T C 0.051 174.729 174.700 -0.037 0.000 1.033 275 T CA 0.315 62.402 62.100 -0.022 0.000 1.215 275 T CB -0.795 68.057 68.868 -0.027 0.000 1.011 275 T HN 0.747 nan 8.240 nan 0.000 0.498 276 T N 2.828 117.350 114.554 -0.053 0.000 2.937 276 T HA 0.476 4.826 4.350 0.000 0.000 0.297 276 T C -0.276 174.358 174.700 -0.109 0.000 0.991 276 T CA -0.739 61.322 62.100 -0.065 0.000 0.990 276 T CB 1.633 70.480 68.868 -0.035 0.000 0.991 276 T HN 0.415 nan 8.240 nan 0.000 0.440 277 S N 3.140 118.743 115.700 -0.162 0.000 2.383 277 S HA 0.508 4.978 4.470 0.000 0.000 0.196 277 S C -0.689 173.713 174.600 -0.331 0.000 1.364 277 S CA -0.752 57.281 58.200 -0.278 0.000 1.212 277 S CB 0.088 63.090 63.200 -0.331 0.000 1.171 277 S HN 0.670 nan 8.310 nan 0.000 0.456 278 R N 4.096 124.437 120.500 -0.264 0.000 2.502 278 R HA 0.554 4.894 4.340 0.000 0.000 0.300 278 R C -1.688 174.638 176.300 0.042 0.000 0.984 278 R CA -0.453 55.541 56.100 -0.175 0.000 0.882 278 R CB 0.909 31.164 30.300 -0.075 0.000 1.180 278 R HN 0.519 nan 8.270 nan 0.000 0.444 279 F N 2.135 122.046 119.950 -0.065 0.000 2.508 279 F HA 0.445 4.972 4.527 0.000 0.000 0.325 279 F C 0.272 176.022 175.800 -0.083 0.000 1.090 279 F CA -1.196 56.753 58.000 -0.085 0.000 0.945 279 F CB 2.513 41.470 39.000 -0.072 0.000 1.156 279 F HN 0.518 nan 8.300 nan 0.000 0.463 280 S N 1.703 117.454 115.700 0.086 0.000 2.547 280 S HA 0.800 5.270 4.470 0.000 0.000 0.281 280 S C -1.420 173.155 174.600 -0.041 0.000 1.118 280 S CA -0.683 57.524 58.200 0.012 0.000 0.947 280 S CB 1.857 65.049 63.200 -0.013 0.000 1.053 280 S HN 0.351 nan 8.310 nan 0.000 0.482 281 V N 3.195 123.085 119.914 -0.040 0.000 2.443 281 V HA 0.464 4.584 4.120 0.000 0.000 0.293 281 V C -0.582 175.478 176.094 -0.056 0.000 1.021 281 V CA -0.577 61.678 62.300 -0.075 0.000 0.848 281 V CB 1.340 33.112 31.823 -0.086 0.000 0.998 281 V HN 0.963 nan 8.190 nan 0.000 0.424 282 Q N 2.546 122.311 119.800 -0.058 0.000 2.290 282 Q HA 0.676 5.016 4.340 0.000 0.000 0.259 282 Q C 0.384 176.355 176.000 -0.049 0.000 0.941 282 Q CA -0.196 55.581 55.803 -0.042 0.000 0.912 282 Q CB 2.319 31.040 28.738 -0.029 0.000 1.244 282 Q HN 0.933 nan 8.270 nan 0.000 0.441 283 G N 0.881 109.657 108.800 -0.041 0.000 2.932 283 G HA2 0.243 4.203 3.960 0.000 0.000 0.283 283 G HA3 0.243 4.203 3.960 0.000 0.000 0.283 283 G C -0.156 174.726 174.900 -0.031 0.000 1.336 283 G CA -0.660 44.416 45.100 -0.041 0.000 1.056 283 G HN 0.721 nan 8.290 nan 0.000 0.522 284 D N -1.212 119.171 120.400 -0.028 0.000 2.323 284 D HA 0.004 4.644 4.640 0.000 0.000 0.209 284 D C 1.607 177.896 176.300 -0.019 0.000 0.973 284 D CA 0.837 54.824 54.000 -0.022 0.000 0.874 284 D CB 0.345 41.133 40.800 -0.021 0.000 0.930 284 D HN 0.398 nan 8.370 nan 0.000 0.521 285 K N -0.291 120.097 120.400 -0.020 0.000 2.141 285 K HA 0.463 4.783 4.320 0.000 0.000 0.202 285 K C 0.688 177.278 176.600 -0.015 0.000 1.045 285 K CA 0.894 57.171 56.287 -0.016 0.000 0.971 285 K CB 0.466 32.956 32.500 -0.016 0.000 0.795 285 K HN 0.190 nan 8.250 nan 0.000 0.459 286 A N 0.170 122.979 122.820 -0.018 0.000 2.557 286 A HA 0.587 4.907 4.320 0.000 0.000 0.292 286 A C -1.625 175.948 177.584 -0.018 0.000 1.139 286 A CA -0.684 51.343 52.037 -0.016 0.000 0.665 286 A CB 1.444 20.437 19.000 -0.013 0.000 1.285 286 A HN -0.113 nan 8.150 nan 0.000 0.433 287 V N 0.748 120.653 119.914 -0.015 0.000 2.540 287 V HA 0.551 4.671 4.120 0.000 0.000 0.302 287 V C -0.789 175.298 176.094 -0.011 0.000 1.035 287 V CA -0.448 61.842 62.300 -0.016 0.000 0.873 287 V CB 1.335 33.150 31.823 -0.013 0.000 0.992 287 V HN 0.892 nan 8.190 nan 0.000 0.428 288 L N 5.866 127.081 121.223 -0.012 0.000 2.307 288 L HA 0.744 5.084 4.340 0.000 0.000 0.282 288 L C -0.893 175.982 176.870 0.008 0.000 1.051 288 L CA -0.099 54.741 54.840 -0.001 0.000 0.804 288 L CB 1.357 43.416 42.059 -0.001 0.000 1.197 288 L HN 0.638 nan 8.230 nan 0.000 0.431 289 L N 6.003 127.233 121.223 0.012 0.000 2.372 289 L HA 0.606 4.946 4.340 0.000 0.000 0.274 289 L C -1.218 175.661 176.870 0.015 0.000 0.988 289 L CA -0.260 54.589 54.840 0.015 0.000 0.833 289 L CB 1.549 43.609 42.059 0.002 0.000 1.236 289 L HN 0.703 nan 8.230 nan 0.000 0.410 290 M N 4.891 124.505 119.600 0.024 0.000 2.044 290 M HA 0.435 4.915 4.480 0.000 0.000 0.333 290 M C -1.275 174.973 176.300 -0.087 0.000 1.004 290 M CA -0.272 55.020 55.300 -0.012 0.000 0.954 290 M CB 1.217 33.834 32.600 0.029 0.000 1.468 290 M HN 0.495 nan 8.290 nan 0.000 0.414 291 D N 5.406 125.760 120.400 -0.077 0.000 2.452 291 D HA 0.330 4.970 4.640 0.000 0.000 0.226 291 D C -2.759 173.501 176.300 -0.067 0.000 1.366 291 D CA -0.990 52.953 54.000 -0.095 0.000 0.986 291 D CB 2.298 43.058 40.800 -0.065 0.000 1.420 291 D HN 0.180 nan 8.370 nan 0.000 0.583 292 P HA 0.283 nan 4.420 nan 0.000 0.275 292 P C -0.077 177.114 177.300 -0.183 0.000 1.228 292 P CA -0.354 62.662 63.100 -0.140 0.000 0.786 292 P CB 1.875 33.509 31.700 -0.110 0.000 0.927 293 A N 2.862 125.483 122.820 -0.332 0.000 1.924 293 A HA 0.068 4.388 4.320 0.000 0.000 0.211 293 A C 1.386 178.780 177.584 -0.317 0.000 1.198 293 A CA 1.511 53.289 52.037 -0.431 0.000 0.657 293 A CB -0.722 17.627 19.000 -1.086 0.000 0.852 293 A HN 0.618 nan 8.150 nan 0.000 0.454 294 T N -2.559 111.775 114.554 -0.366 0.000 3.533 294 T HA 0.516 4.866 4.350 0.000 0.000 0.275 294 T C 0.478 174.989 174.700 -0.315 0.000 1.000 294 T CA 0.309 62.258 62.100 -0.252 0.000 1.015 294 T CB -0.034 68.669 68.868 -0.275 0.000 1.153 294 T HN 0.470 nan 8.240 nan 0.000 0.504 295 G N -0.201 108.448 108.800 -0.252 0.000 2.580 295 G HA2 0.464 4.424 3.960 0.000 0.000 0.278 295 G HA3 0.464 4.424 3.960 0.000 0.000 0.278 295 G C 0.192 174.970 174.900 -0.205 0.000 1.212 295 G CA -0.912 44.010 45.100 -0.296 0.000 0.939 295 G HN 0.450 nan 8.290 nan 0.000 0.513 296 Y N -0.734 119.335 120.300 -0.385 0.000 2.263 296 Y HA 0.004 4.554 4.550 0.000 0.000 0.292 296 Y C 0.464 176.107 175.900 -0.428 0.000 1.130 296 Y CA 0.308 58.144 58.100 -0.441 0.000 1.179 296 Y CB 0.040 38.016 38.460 -0.806 0.000 0.998 296 Y HN 0.388 nan 8.280 nan 0.000 0.532 297 Y N -0.712 119.755 120.300 0.278 0.000 2.528 297 Y HA 0.358 4.908 4.550 0.000 0.000 0.335 297 Y C 0.150 176.106 175.900 0.093 0.000 1.093 297 Y CA -2.652 55.557 58.100 0.181 0.000 1.134 297 Y CB 0.164 38.718 38.460 0.156 0.000 1.253 297 Y HN -0.227 nan 8.280 nan 0.000 0.478 298 Q N 2.445 122.381 119.800 0.227 0.000 3.108 298 Q HA -0.222 4.118 4.340 0.000 0.000 0.223 298 Q C -1.054 174.990 176.000 0.074 0.000 1.434 298 Q CA 0.452 56.329 55.803 0.125 0.000 0.695 298 Q CB -0.712 28.093 28.738 0.112 0.000 0.849 298 Q HN 0.596 nan 8.270 nan 0.000 0.406 299 N N 3.192 121.913 118.700 0.035 0.000 2.483 299 N HA 0.359 5.099 4.740 0.000 0.000 0.269 299 N C -0.594 174.918 175.510 0.004 0.000 1.209 299 N CA -0.228 52.820 53.050 -0.003 0.000 0.969 299 N CB 0.623 39.095 38.487 -0.024 0.000 1.173 299 N HN 0.410 nan 8.380 nan 0.000 0.475 300 L N 2.315 123.531 121.223 -0.012 0.000 2.365 300 L HA 0.591 4.931 4.340 0.000 0.000 0.273 300 L C 0.135 177.001 176.870 -0.007 0.000 1.000 300 L CA -0.682 54.156 54.840 -0.004 0.000 0.819 300 L CB 1.334 43.391 42.059 -0.004 0.000 1.284 300 L HN 0.522 nan 8.230 nan 0.000 0.418 301 I N 0.456 121.029 120.570 0.005 0.000 2.647 301 I HA 0.862 5.032 4.170 0.000 0.000 0.295 301 I C -0.305 175.817 176.117 0.009 0.000 1.078 301 I CA -0.400 60.906 61.300 0.010 0.000 1.048 301 I CB 2.426 40.440 38.000 0.023 0.000 1.239 301 I HN 0.625 nan 8.210 nan 0.000 0.421 302 S N 3.652 119.356 115.700 0.008 0.000 2.579 302 S HA 0.825 5.296 4.470 0.000 0.000 0.272 302 S C -1.103 173.499 174.600 0.004 0.000 1.141 302 S CA -0.738 57.465 58.200 0.005 0.000 0.843 302 S CB 1.981 65.182 63.200 0.002 0.000 1.122 302 S HN 0.609 nan 8.310 nan 0.000 0.468 303 V N 1.644 121.560 119.914 0.002 0.000 2.540 303 V HA 0.571 4.691 4.120 0.000 0.000 0.302 303 V C -1.037 175.056 176.094 -0.002 0.000 1.035 303 V CA -0.553 61.747 62.300 -0.000 0.000 0.873 303 V CB 1.623 33.445 31.823 -0.001 0.000 0.992 303 V HN 0.936 nan 8.190 nan 0.000 0.428 304 Q N 2.331 122.129 119.800 -0.004 0.000 2.331 304 Q HA 0.646 4.987 4.340 0.000 0.000 0.267 304 Q C 0.009 176.005 176.000 -0.006 0.000 1.006 304 Q CA -0.429 55.372 55.803 -0.005 0.000 0.818 304 Q CB 2.179 30.914 28.738 -0.005 0.000 1.276 304 Q HN 0.966 nan 8.270 nan 0.000 0.450 321 A N 1.899 124.744 122.820 0.041 0.000 1.476 321 A HA 0.243 4.563 4.320 0.000 0.000 0.244 321 A C -0.827 176.788 177.584 0.052 0.000 1.127 321 A CA -0.783 51.280 52.037 0.044 0.000 0.900 321 A CB -0.470 18.555 19.000 0.042 0.000 0.969 321 A HN 0.464 nan 8.150 nan 0.000 0.390 322 N N 2.259 120.992 118.700 0.055 0.000 2.374 322 N HA -0.016 4.724 4.740 0.000 0.000 0.269 322 N C 0.457 176.006 175.510 0.064 0.000 1.310 322 N CA 0.923 54.011 53.050 0.062 0.000 0.877 322 N CB 0.339 38.867 38.487 0.068 0.000 1.096 322 N HN 0.947 nan 8.380 nan 0.000 0.484 323 N N 1.507 120.251 118.700 0.074 0.000 2.454 323 N HA -0.091 4.649 4.740 0.000 0.000 0.254 323 N C 1.372 176.901 175.510 0.032 0.000 1.228 323 N CA -0.150 52.944 53.050 0.073 0.000 0.900 323 N CB 0.632 39.206 38.487 0.146 0.000 1.089 323 N HN 0.506 nan 8.380 nan 0.000 0.449 324 Q N 1.362 121.118 119.800 -0.073 0.000 2.082 324 Q HA -0.325 4.016 4.340 0.000 0.000 0.211 324 Q C 0.958 176.883 176.000 -0.125 0.000 1.002 324 Q CA 1.798 57.522 55.803 -0.132 0.000 0.868 324 Q CB -0.765 27.784 28.738 -0.315 0.000 0.931 324 Q HN 0.677 nan 8.270 nan 0.000 0.414 325 F N 1.998 121.966 119.950 0.030 0.000 2.043 325 F HA -0.231 4.296 4.527 0.000 0.000 0.297 325 F C 2.829 178.550 175.800 -0.132 0.000 1.121 325 F CA 1.529 59.490 58.000 -0.065 0.000 1.199 325 F CB -1.038 37.889 39.000 -0.121 0.000 0.968 325 F HN 0.052 nan 8.300 nan 0.000 0.478 326 S N 0.225 115.985 115.700 0.100 0.000 2.354 326 S HA -0.244 4.226 4.470 0.000 0.000 0.219 326 S C 2.374 176.966 174.600 -0.013 0.000 1.035 326 S CA 1.323 59.523 58.200 0.000 0.000 1.037 326 S CB -1.105 62.121 63.200 0.043 0.000 0.956 326 S HN 0.391 nan 8.310 nan 0.000 0.428 327 A N 1.045 123.882 122.820 0.028 0.000 2.042 327 A HA -0.281 4.040 4.320 0.000 0.000 0.222 327 A C 2.099 179.629 177.584 -0.090 0.000 1.167 327 A CA 2.078 54.139 52.037 0.041 0.000 0.649 327 A CB -0.735 18.336 19.000 0.118 0.000 0.809 327 A HN 0.624 nan 8.150 nan 0.000 0.457 328 Q N -0.539 119.160 119.800 -0.168 0.000 2.020 328 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 328 Q C 2.063 177.900 176.000 -0.271 0.000 0.974 328 Q CA 1.329 56.872 55.803 -0.434 0.000 0.829 328 Q CB -0.199 28.422 28.738 -0.195 0.000 0.894 328 Q HN 0.697 nan 8.270 nan 0.000 0.433 329 L N 0.834 121.950 121.223 -0.177 0.000 1.989 329 L HA -0.220 4.120 4.340 0.000 0.000 0.211 329 L C 2.012 178.904 176.870 0.036 0.000 1.071 329 L CA 1.348 56.104 54.840 -0.139 0.000 0.749 329 L CB -0.494 41.326 42.059 -0.398 0.000 0.890 329 L HN 0.207 nan 8.230 nan 0.000 0.431 330 D N -1.512 118.903 120.400 0.025 0.000 2.351 330 D HA -0.181 4.459 4.640 0.000 0.000 0.216 330 D C 1.982 178.266 176.300 -0.027 0.000 0.968 330 D CA 0.741 54.787 54.000 0.076 0.000 0.899 330 D CB -0.146 40.745 40.800 0.152 0.000 0.907 330 D HN 0.358 nan 8.370 nan 0.000 0.514 331 H N 0.026 118.990 119.070 -0.178 0.000 2.403 331 H HA -0.036 4.520 4.556 0.000 0.000 0.298 331 H C 1.996 177.174 175.328 -0.249 0.000 1.059 331 H CA 0.574 56.492 56.048 -0.217 0.000 1.363 331 H CB 0.125 29.648 29.762 -0.399 0.000 1.410 331 H HN 0.108 nan 8.280 nan 0.000 0.528 332 L N 1.162 122.237 121.223 -0.246 0.000 2.109 332 L HA 0.031 4.371 4.340 0.000 0.000 0.207 332 L C 2.589 178.990 176.870 -0.782 0.000 1.086 332 L CA 1.815 56.441 54.840 -0.357 0.000 0.760 332 L CB -1.135 40.823 42.059 -0.169 0.000 0.910 332 L HN 0.245 nan 8.230 nan 0.000 0.437 333 A N -0.155 122.048 122.820 -1.029 0.000 1.842 333 A HA -0.286 4.035 4.320 0.000 0.000 0.217 333 A C 2.130 179.311 177.584 -0.672 0.000 1.206 333 A CA 2.075 53.292 52.037 -1.366 0.000 0.630 333 A CB -1.018 17.578 19.000 -0.675 0.000 0.839 333 A HN 0.568 nan 8.150 nan 0.000 0.447 334 E N -0.346 119.557 120.200 -0.494 0.000 2.114 334 E HA -0.210 4.140 4.350 0.000 0.000 0.199 334 E C 2.253 178.650 176.600 -0.337 0.000 1.008 334 E CA 1.242 57.401 56.400 -0.401 0.000 0.810 334 E CB -0.389 29.114 29.700 -0.329 0.000 0.739 334 E HN 0.630 nan 8.360 nan 0.000 0.456 335 A N 0.758 123.338 122.820 -0.400 0.000 1.892 335 A HA -0.212 4.108 4.320 0.000 0.000 0.218 335 A C 2.516 179.971 177.584 -0.215 0.000 1.188 335 A CA 1.694 53.549 52.037 -0.302 0.000 0.631 335 A CB -0.789 18.026 19.000 -0.309 0.000 0.822 335 A HN 0.146 nan 8.150 nan 0.000 0.447 336 V N 0.263 120.015 119.914 -0.269 0.000 2.270 336 V HA -0.236 3.884 4.120 0.000 0.000 0.245 336 V C 2.271 178.311 176.094 -0.091 0.000 1.043 336 V CA 1.895 64.087 62.300 -0.180 0.000 1.014 336 V CB -0.726 30.982 31.823 -0.192 0.000 0.645 336 V HN 0.586 nan 8.190 nan 0.000 0.447 337 I N 1.308 121.810 120.570 -0.114 0.000 3.055 337 I HA -0.178 3.992 4.170 0.000 0.000 0.277 337 I C 0.962 177.030 176.117 -0.082 0.000 1.306 337 I CA 1.120 62.369 61.300 -0.085 0.000 1.426 337 I CB -0.398 37.516 38.000 -0.144 0.000 1.081 337 I HN 0.456 nan 8.210 nan 0.000 0.502 338 N N 0.122 118.769 118.700 -0.089 0.000 2.232 338 N HA 0.059 4.799 4.740 0.000 0.000 0.240 338 N C 0.762 176.245 175.510 -0.045 0.000 1.307 338 N CA 0.809 53.820 53.050 -0.066 0.000 0.859 338 N CB -0.172 38.266 38.487 -0.082 0.000 1.260 338 N HN 0.339 nan 8.380 nan 0.000 0.501 339 N N 0.072 118.752 118.700 -0.033 0.000 2.650 339 N HA -0.288 4.452 4.740 0.000 0.000 0.249 339 N C 0.407 175.909 175.510 -0.014 0.000 1.155 339 N CA 1.988 55.033 53.050 -0.008 0.000 0.747 339 N CB -2.277 36.212 38.487 0.003 0.000 1.132 339 N HN 0.729 nan 8.380 nan 0.000 0.564 340 K N 0.845 121.222 120.400 -0.038 0.000 2.156 340 K HA 0.755 5.076 4.320 0.000 0.000 0.271 340 K C -1.700 174.881 176.600 -0.032 0.000 0.995 340 K CA -1.158 55.109 56.287 -0.033 0.000 0.890 340 K CB 0.534 33.007 32.500 -0.046 0.000 1.073 340 K HN 0.488 nan 8.250 nan 0.000 0.454 341 P HA 0.119 nan 4.420 nan 0.000 0.272 341 P C -0.266 177.055 177.300 0.035 0.000 1.248 341 P CA -0.374 62.741 63.100 0.025 0.000 0.799 341 P CB 0.719 32.442 31.700 0.038 0.000 0.997 342 V N 0.989 120.961 119.914 0.097 0.000 2.713 342 V HA 0.224 4.344 4.120 0.000 0.000 0.307 342 V C 2.108 178.395 176.094 0.320 0.000 1.052 342 V CA -0.577 61.856 62.300 0.221 0.000 0.967 342 V CB 1.153 33.098 31.823 0.203 0.000 1.019 342 V HN 0.554 nan 8.190 nan 0.000 0.459 343 R N 2.203 123.027 120.500 0.540 0.000 2.115 343 R HA 0.032 4.373 4.340 0.000 0.000 0.230 343 R C 0.440 176.895 176.300 0.257 0.000 1.111 343 R CA 1.381 57.651 56.100 0.283 0.000 0.976 343 R CB 0.095 30.483 30.300 0.146 0.000 0.870 343 R HN 0.696 nan 8.270 nan 0.000 0.445 344 S N 2.783 118.699 115.700 0.361 0.000 2.252 344 S HA 0.325 4.795 4.470 0.000 0.000 0.180 344 S C -2.467 172.309 174.600 0.294 0.000 1.534 344 S CA -1.292 57.137 58.200 0.382 0.000 1.141 344 S CB 1.672 65.168 63.200 0.494 0.000 1.122 344 S HN 0.251 nan 8.310 nan 0.000 0.475 345 P HA 0.207 nan 4.420 nan 0.000 0.274 345 P C 1.003 178.424 177.300 0.203 0.000 1.256 345 P CA -0.294 62.924 63.100 0.197 0.000 0.795 345 P CB 0.647 32.443 31.700 0.159 0.000 1.038 346 G N 0.436 109.338 108.800 0.171 0.000 2.598 346 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 346 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 346 G C 1.165 176.157 174.900 0.154 0.000 1.131 346 G CA 0.407 45.602 45.100 0.158 0.000 0.785 346 G HN 0.430 nan 8.290 nan 0.000 0.539 347 E N 0.251 120.553 120.200 0.170 0.000 2.107 347 E HA -0.008 4.342 4.350 0.000 0.000 0.191 347 E C 2.213 178.962 176.600 0.248 0.000 0.982 347 E CA 1.058 57.582 56.400 0.206 0.000 0.809 347 E CB -0.041 29.790 29.700 0.219 0.000 0.756 347 E HN 0.540 nan 8.360 nan 0.000 0.459 348 E N 0.018 120.368 120.200 0.251 0.000 2.072 348 E HA -0.067 4.283 4.350 0.000 0.000 0.190 348 E C 2.052 178.759 176.600 0.177 0.000 0.982 348 E CA 1.456 57.977 56.400 0.202 0.000 0.803 348 E CB -0.579 29.267 29.700 0.242 0.000 0.755 348 E HN 0.210 nan 8.360 nan 0.000 0.453 349 G N 0.517 109.482 108.800 0.274 0.000 2.422 349 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 349 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 349 G C 1.618 176.599 174.900 0.135 0.000 1.140 349 G CA 0.860 46.127 45.100 0.278 0.000 0.775 349 G HN 0.344 nan 8.290 nan 0.000 0.545 350 M N -0.267 119.385 119.600 0.086 0.000 2.156 350 M HA -0.007 4.473 4.480 0.000 0.000 0.264 350 M C 2.626 178.905 176.300 -0.034 0.000 1.067 350 M CA 1.810 57.127 55.300 0.028 0.000 1.131 350 M CB -0.031 32.589 32.600 0.032 0.000 1.368 350 M HN 0.289 nan 8.290 nan 0.000 0.416 351 Q N 1.062 120.792 119.800 -0.117 0.000 2.077 351 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 351 Q C 1.314 177.263 176.000 -0.084 0.000 0.989 351 Q CA 2.584 58.238 55.803 -0.249 0.000 0.853 351 Q CB -0.486 27.710 28.738 -0.902 0.000 0.907 351 Q HN 0.514 nan 8.270 nan 0.000 0.418 352 D N -0.965 119.404 120.400 -0.051 0.000 2.084 352 D HA -0.125 4.515 4.640 0.000 0.000 0.194 352 D C 1.935 178.223 176.300 -0.020 0.000 0.990 352 D CA 1.555 55.546 54.000 -0.015 0.000 0.826 352 D CB -0.303 40.541 40.800 0.074 0.000 0.971 352 D HN 0.188 nan 8.370 nan 0.000 0.453 353 V N 0.766 120.681 119.914 0.003 0.000 2.332 353 V HA -0.253 3.867 4.120 0.000 0.000 0.248 353 V C 2.562 178.646 176.094 -0.017 0.000 1.055 353 V CA 1.758 64.054 62.300 -0.007 0.000 1.038 353 V CB -0.414 31.415 31.823 0.010 0.000 0.651 353 V HN 0.148 nan 8.190 nan 0.000 0.450 354 R N -0.502 119.985 120.500 -0.021 0.000 2.081 354 R HA -0.101 4.239 4.340 0.000 0.000 0.235 354 R C 2.305 178.689 176.300 0.139 0.000 1.131 354 R CA 1.437 57.516 56.100 -0.035 0.000 0.960 354 R CB -0.234 29.942 30.300 -0.207 0.000 0.856 354 R HN 0.449 nan 8.270 nan 0.000 0.436 355 L N 0.336 121.661 121.223 0.171 0.000 2.017 355 L HA -0.197 4.143 4.340 0.000 0.000 0.208 355 L C 2.388 179.211 176.870 -0.078 0.000 1.073 355 L CA 1.288 56.191 54.840 0.104 0.000 0.745 355 L CB -0.390 41.659 42.059 -0.016 0.000 0.894 355 L HN 0.252 nan 8.230 nan 0.000 0.432 356 I N -0.020 120.450 120.570 -0.167 0.000 2.208 356 I HA -0.362 3.808 4.170 0.000 0.000 0.245 356 I C 3.245 179.190 176.117 -0.288 0.000 1.097 356 I CA 1.811 62.897 61.300 -0.356 0.000 1.363 356 I CB -0.823 36.987 38.000 -0.316 0.000 1.051 356 I HN 0.396 nan 8.210 nan 0.000 0.413 357 Q N 0.808 120.584 119.800 -0.040 0.000 2.124 357 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 357 Q C 2.427 178.480 176.000 0.089 0.000 0.977 357 Q CA 1.816 57.677 55.803 0.096 0.000 0.850 357 Q CB -1.077 27.706 28.738 0.074 0.000 0.901 357 Q HN 0.652 nan 8.270 nan 0.000 0.429 358 A N 0.580 123.445 122.820 0.074 0.000 1.877 358 A HA -0.035 4.285 4.320 0.000 0.000 0.216 358 A C 2.371 179.971 177.584 0.026 0.000 1.186 358 A CA 1.493 53.588 52.037 0.097 0.000 0.620 358 A CB -0.403 18.694 19.000 0.162 0.000 0.822 358 A HN 0.633 nan 8.150 nan 0.000 0.443 359 I N -1.740 118.781 120.570 -0.082 0.000 2.208 359 I HA -0.287 3.883 4.170 0.000 0.000 0.245 359 I C 2.362 178.460 176.117 -0.032 0.000 1.097 359 I CA 1.422 62.644 61.300 -0.130 0.000 1.363 359 I CB -0.400 37.375 38.000 -0.375 0.000 1.051 359 I HN 0.370 nan 8.210 nan 0.000 0.413 360 Y N 0.732 121.013 120.300 -0.033 0.000 2.242 360 Y HA -0.217 4.334 4.550 0.000 0.000 0.291 360 Y C 2.572 178.475 175.900 0.005 0.000 1.137 360 Y CA 1.083 59.171 58.100 -0.019 0.000 1.181 360 Y CB -0.694 37.749 38.460 -0.028 0.000 0.989 360 Y HN 0.243 nan 8.280 nan 0.000 0.527 361 E N -0.131 120.174 120.200 0.174 0.000 2.051 361 E HA -0.219 4.131 4.350 0.000 0.000 0.192 361 E C 2.396 179.055 176.600 0.099 0.000 0.991 361 E CA 1.108 57.577 56.400 0.115 0.000 0.799 361 E CB -0.134 29.624 29.700 0.096 0.000 0.748 361 E HN 0.370 nan 8.360 nan 0.000 0.449 362 A N 1.270 124.146 122.820 0.093 0.000 1.883 362 A HA -0.170 4.151 4.320 0.000 0.000 0.217 362 A C 2.406 180.058 177.584 0.114 0.000 1.186 362 A CA 2.067 54.157 52.037 0.090 0.000 0.624 362 A CB -0.879 18.169 19.000 0.079 0.000 0.822 362 A HN 0.417 nan 8.150 nan 0.000 0.444 363 A N -0.514 122.386 122.820 0.132 0.000 1.972 363 A HA -0.172 4.148 4.320 0.000 0.000 0.219 363 A C 2.243 179.894 177.584 0.111 0.000 1.169 363 A CA 1.833 53.953 52.037 0.138 0.000 0.635 363 A CB -0.459 18.623 19.000 0.137 0.000 0.810 363 A HN 0.604 nan 8.150 nan 0.000 0.446 364 R N -0.430 120.128 120.500 0.098 0.000 2.062 364 R HA -0.106 4.234 4.340 0.000 0.000 0.229 364 R C 2.337 178.681 176.300 0.073 0.000 1.128 364 R CA 2.109 58.252 56.100 0.070 0.000 0.960 364 R CB -0.458 29.876 30.300 0.056 0.000 0.855 364 R HN 0.605 nan 8.270 nan 0.000 0.432 365 T N -3.653 110.946 114.554 0.076 0.000 3.014 365 T HA 0.161 4.511 4.350 0.000 0.000 0.263 365 T C 1.486 176.231 174.700 0.075 0.000 1.078 365 T CA 0.871 63.011 62.100 0.067 0.000 1.135 365 T CB 0.241 69.144 68.868 0.058 0.000 0.895 365 T HN 0.479 nan 8.240 nan 0.000 0.480 366 G N 1.403 110.260 108.800 0.096 0.000 2.176 366 G HA2 -0.219 3.741 3.960 0.000 0.000 0.253 366 G HA3 -0.219 3.741 3.960 0.000 0.000 0.253 366 G C 0.258 175.201 174.900 0.072 0.000 0.979 366 G CA 0.151 45.313 45.100 0.102 0.000 0.641 366 G HN 0.707 nan 8.290 nan 0.000 0.530 367 R N 0.569 121.105 120.500 0.060 0.000 2.856 367 R HA 0.548 4.889 4.340 0.000 0.000 0.258 367 R C -2.314 174.011 176.300 0.042 0.000 1.066 367 R CA -1.611 54.515 56.100 0.043 0.000 1.045 367 R CB 1.601 31.922 30.300 0.034 0.000 1.178 367 R HN 0.147 nan 8.270 nan 0.000 0.499 368 P HA 0.126 nan 4.420 nan 0.000 0.273 368 P C -0.756 176.554 177.300 0.016 0.000 1.250 368 P CA -0.203 62.907 63.100 0.017 0.000 0.793 368 P CB 0.777 32.477 31.700 -0.000 0.000 1.011 369 V N 1.571 121.487 119.914 0.002 0.000 2.623 369 V HA 0.231 4.352 4.120 0.000 0.000 0.304 369 V C 0.285 176.357 176.094 -0.036 0.000 1.054 369 V CA -0.856 61.449 62.300 0.008 0.000 0.882 369 V CB 1.462 33.306 31.823 0.035 0.000 1.002 369 V HN 0.609 nan 8.190 nan 0.000 0.424 370 N N 2.752 121.437 118.700 -0.024 0.000 2.513 370 N HA 0.130 4.870 4.740 0.000 0.000 0.268 370 N C 0.687 176.114 175.510 -0.138 0.000 1.180 370 N CA 0.781 53.787 53.050 -0.074 0.000 0.948 370 N CB 1.715 40.190 38.487 -0.020 0.000 1.083 370 N HN 0.902 nan 8.380 nan 0.000 0.455 371 T N -1.292 113.031 114.554 -0.384 0.000 3.209 371 T HA 0.058 4.408 4.350 0.000 0.000 0.295 371 T C 0.074 174.090 174.700 -1.139 0.000 0.977 371 T CA -0.518 60.980 62.100 -1.003 0.000 0.922 371 T CB -0.061 68.213 68.868 -0.990 0.000 1.152 371 T HN 0.295 nan 8.240 nan 0.000 0.527 372 D N 2.482 122.579 120.400 -0.504 0.000 2.600 372 D HA 0.144 4.784 4.640 0.000 0.000 0.226 372 D C -0.204 176.028 176.300 -0.113 0.000 1.119 372 D CA -0.739 53.070 54.000 -0.319 0.000 1.051 372 D CB -0.479 40.225 40.800 -0.160 0.000 1.106 372 D HN 0.727 nan 8.370 nan 0.000 0.491 373 W N 1.638 122.958 121.300 0.033 0.000 2.616 373 W HA 0.513 5.173 4.660 0.000 0.000 0.419 373 W C 1.066 177.626 176.519 0.069 0.000 0.835 373 W CA -1.373 55.998 57.345 0.044 0.000 2.483 373 W CB -0.789 28.696 29.460 0.042 0.000 1.289 373 W HN 0.228 nan 8.180 nan 0.000 0.755 374 G N 0.734 109.671 108.800 0.229 0.000 2.212 374 G HA2 -0.440 3.520 3.960 0.000 0.000 0.267 374 G HA3 -0.440 3.520 3.960 0.000 0.000 0.267 374 G C 0.201 175.240 174.900 0.232 0.000 1.002 374 G CA 0.602 45.815 45.100 0.188 0.000 0.729 374 G HN 0.664 nan 8.290 nan 0.000 0.517 375 Y N -0.230 120.241 120.300 0.286 0.000 2.652 375 Y HA 0.368 4.919 4.550 0.000 0.000 0.344 375 Y C 0.367 176.351 175.900 0.141 0.000 1.254 375 Y CA 0.472 58.721 58.100 0.248 0.000 1.480 375 Y CB 0.978 39.643 38.460 0.342 0.000 1.345 375 Y HN 0.576 nan 8.280 nan 0.000 0.617 376 V N 7.631 126.910 119.914 -1.058 0.000 2.655 376 V HA 0.381 4.501 4.120 0.000 0.000 0.301 376 V C -0.879 174.675 176.094 -0.900 0.000 1.082 376 V CA -1.042 60.842 62.300 -0.693 0.000 0.899 376 V CB 1.369 33.014 31.823 -0.297 0.000 1.014 376 V HN 0.837 nan 8.190 nan 0.000 0.429 377 R N 4.991 125.150 120.500 -0.569 0.000 2.606 377 R HA 0.147 4.487 4.340 0.000 0.000 0.276 377 R C -0.122 175.989 176.300 -0.315 0.000 1.416 377 R CA -0.165 55.671 56.100 -0.440 0.000 1.064 377 R CB 0.098 29.872 30.300 -0.876 0.000 1.117 377 R HN 0.695 nan 8.270 nan 0.000 0.543 378 Q N 1.008 120.676 119.800 -0.220 0.000 2.256 378 Q HA 0.058 4.398 4.340 0.000 0.000 0.281 378 Q C 1.223 177.167 176.000 -0.094 0.000 1.162 378 Q CA 0.907 56.634 55.803 -0.127 0.000 0.943 378 Q CB 0.493 29.187 28.738 -0.073 0.000 1.195 378 Q HN 0.866 nan 8.270 nan 0.000 0.403 379 G N 1.572 110.318 108.800 -0.090 0.000 2.218 379 G HA2 -0.081 3.879 3.960 0.000 0.000 0.216 379 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 379 G C 0.481 175.330 174.900 -0.085 0.000 0.994 379 G CA -0.086 44.977 45.100 -0.061 0.000 0.637 379 G HN 1.297 nan 8.290 nan 0.000 0.505 380 G N -1.381 107.322 108.800 -0.162 0.000 2.447 380 G HA2 0.302 4.262 3.960 0.000 0.000 0.220 380 G HA3 0.302 4.262 3.960 0.000 0.000 0.220 380 G C -0.395 174.310 174.900 -0.325 0.000 1.261 380 G CA 0.007 45.015 45.100 -0.154 0.000 1.000 380 G HN 1.178 nan 8.290 nan 0.000 0.515 381 Y N 0.000 120.253 120.300 -0.079 0.000 2.660 381 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 381 Y CA 0.000 58.015 58.100 -0.141 0.000 1.940 381 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758