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 3msy_1_E DATA FIRST_RESID 28 DATA SEQUENCE IPXVAPLARE FRGSXXXXTH RATIVTRVHT DAGIIGEAYT GDEHETXFDI DATA SEQUENCE DRIIHEELAP TLIGQDAXAI ERLWDSGYKV TFDILRDRRL GLVALAAVNT DATA SEQUENCE AIWDAVGKAL KXPLWKLWGG YRNELPXIAI GGYYGEPLGS IADEXHNYQE DATA SEQUENCE LGLAGVKFKV GGLSAAEDAA RITAAREAAG DDFIICIDAN QGYKPAVAVD DATA SEQUENCE LSRRIADLNI RWFEEPVEWH NDKRSXRDVR YQGSVPVCAG QTEFSASGCR DATA SEQUENCE DLXETGAIDV CNFDSSWSGG PTAWLRTAAI ATSYDVQXGH HEEPQVSTHL DATA SEQUENCE LASQPHGTIA ECFHPDRDPF WWNXITNRPK LNNGTLTLSD RPGLGWDLNW DATA SEQUENCE DYID 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.115 176.117 -0.004 0.000 1.063 28 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 28 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 32 A N 0.323 123.215 122.820 0.120 0.000 2.590 32 A HA 0.886 5.206 4.320 0.000 0.000 0.296 32 A C -3.589 174.142 177.584 0.244 0.000 1.050 32 A CA -0.737 51.374 52.037 0.123 0.000 0.697 32 A CB 1.693 20.691 19.000 -0.003 0.000 1.277 32 A HN 0.184 nan 8.150 nan 0.000 0.411 33 P HA 0.606 nan 4.420 nan 0.000 0.304 33 P C -1.290 176.167 177.300 0.262 0.000 1.435 33 P CA -0.370 62.844 63.100 0.192 0.000 1.011 33 P CB 1.541 33.283 31.700 0.070 0.000 0.994 34 L N 3.063 124.462 121.223 0.293 0.000 2.317 34 L HA 0.835 5.175 4.340 0.000 0.000 0.281 34 L C -0.701 176.343 176.870 0.290 0.000 1.024 34 L CA -0.732 54.302 54.840 0.322 0.000 0.810 34 L CB 1.189 43.457 42.059 0.349 0.000 1.240 34 L HN 0.435 nan 8.230 nan 0.000 0.427 35 A N 5.563 128.597 122.820 0.358 0.000 2.310 35 A HA 0.726 5.046 4.320 0.000 0.000 0.304 35 A C -0.506 177.256 177.584 0.298 0.000 1.231 35 A CA -0.633 51.600 52.037 0.326 0.000 0.799 35 A CB 0.398 19.692 19.000 0.489 0.000 1.162 35 A HN 0.725 nan 8.150 nan 0.000 0.486 36 R N 2.960 123.629 120.500 0.282 0.000 2.335 36 R HA 0.277 4.617 4.340 0.000 0.000 0.302 36 R C -0.562 175.978 176.300 0.401 0.000 1.147 36 R CA -0.570 55.737 56.100 0.345 0.000 1.111 36 R CB 1.230 31.776 30.300 0.411 0.000 1.122 36 R HN 0.808 nan 8.270 nan 0.000 0.557 37 E N 4.018 124.433 120.200 0.357 0.000 2.343 37 E HA 0.201 4.551 4.350 0.000 0.000 0.269 37 E C -0.418 176.542 176.600 0.600 0.000 1.047 37 E CA 0.037 56.630 56.400 0.322 0.000 0.874 37 E CB 1.018 30.839 29.700 0.202 0.000 1.033 37 E HN 0.283 nan 8.360 nan 0.000 0.409 38 F N 0.394 120.345 119.950 0.001 0.000 2.639 38 F HA 0.613 5.140 4.527 0.000 0.000 0.339 38 F C 0.703 176.525 175.800 0.037 0.000 1.071 38 F CA -1.490 56.506 58.000 -0.008 0.000 0.994 38 F CB 2.163 41.110 39.000 -0.088 0.000 1.341 38 F HN 0.096 nan 8.300 nan 0.000 0.498 39 R N 0.594 121.260 120.500 0.277 0.000 2.867 39 R HA 0.320 4.660 4.340 0.000 0.000 0.288 39 R C -1.020 175.349 176.300 0.114 0.000 1.360 39 R CA -0.482 55.670 56.100 0.085 0.000 1.042 39 R CB 1.759 32.027 30.300 -0.054 0.000 1.287 39 R HN 0.865 nan 8.270 nan 0.000 0.404 40 G N 0.758 109.667 108.800 0.182 0.000 2.481 40 G HA2 0.607 4.567 3.960 0.000 0.000 0.315 40 G HA3 0.607 4.567 3.960 0.000 0.000 0.315 40 G C -0.406 174.558 174.900 0.107 0.000 1.231 40 G CA -0.393 44.800 45.100 0.157 0.000 0.968 40 G HN 0.437 nan 8.290 nan 0.000 0.482 47 H N 0.792 119.805 119.070 -0.095 0.000 2.834 47 H HA 0.846 5.402 4.556 0.000 0.000 0.369 47 H C -0.945 174.227 175.328 -0.260 0.000 1.174 47 H CA -0.717 55.230 56.048 -0.167 0.000 1.165 47 H CB 2.412 32.056 29.762 -0.196 0.000 1.820 47 H HN 0.167 nan 8.280 nan 0.000 0.558 48 R N 1.059 121.434 120.500 -0.207 0.000 2.422 48 R HA 0.597 4.937 4.340 0.000 0.000 0.307 48 R C -1.542 174.558 176.300 -0.334 0.000 1.004 48 R CA -0.452 55.402 56.100 -0.409 0.000 0.882 48 R CB 0.539 30.394 30.300 -0.742 0.000 1.164 48 R HN 0.718 nan 8.270 nan 0.000 0.489 49 A N 2.066 124.787 122.820 -0.165 0.000 2.261 49 A HA 0.899 5.219 4.320 0.000 0.000 0.323 49 A C -0.509 177.207 177.584 0.220 0.000 1.107 49 A CA -0.321 51.739 52.037 0.038 0.000 0.883 49 A CB 1.657 20.594 19.000 -0.104 0.000 1.251 49 A HN 0.741 nan 8.150 nan 0.000 0.502 50 T N -1.161 113.501 114.554 0.181 0.000 2.820 50 T HA 0.413 4.763 4.350 0.000 0.000 0.326 50 T C -1.917 172.714 174.700 -0.115 0.000 1.856 50 T CA -0.461 61.688 62.100 0.080 0.000 1.023 50 T CB 0.100 69.070 68.868 0.170 0.000 1.810 50 T HN 0.689 nan 8.240 nan 0.000 0.514 51 I N 1.997 122.513 120.570 -0.090 0.000 2.569 51 I HA 0.650 4.820 4.170 0.000 0.000 0.296 51 I C -0.460 175.595 176.117 -0.104 0.000 1.028 51 I CA -1.174 60.078 61.300 -0.079 0.000 1.082 51 I CB 2.307 40.334 38.000 0.045 0.000 1.264 51 I HN 0.325 nan 8.210 nan 0.000 0.429 52 V N 3.985 123.848 119.914 -0.085 0.000 2.328 52 V HA 0.315 4.435 4.120 0.000 0.000 0.278 52 V C 0.012 176.177 176.094 0.118 0.000 1.021 52 V CA -0.396 61.909 62.300 0.009 0.000 0.838 52 V CB 1.226 33.063 31.823 0.023 0.000 0.999 52 V HN 0.760 nan 8.190 nan 0.000 0.447 53 T N 6.359 120.980 114.554 0.111 0.000 2.837 53 T HA 0.586 4.936 4.350 0.000 0.000 0.285 53 T C -0.098 174.672 174.700 0.116 0.000 0.984 53 T CA -0.559 61.608 62.100 0.112 0.000 1.049 53 T CB 0.746 69.665 68.868 0.085 0.000 0.947 53 T HN 0.579 nan 8.240 nan 0.000 0.472 54 R N 1.826 122.396 120.500 0.117 0.000 2.502 54 R HA 0.585 4.925 4.340 0.000 0.000 0.300 54 R C -1.460 174.840 176.300 -0.001 0.000 0.984 54 R CA -0.784 55.346 56.100 0.050 0.000 0.882 54 R CB 2.030 32.375 30.300 0.075 0.000 1.180 54 R HN 0.361 nan 8.270 nan 0.000 0.444 55 V N 3.985 123.861 119.914 -0.063 0.000 2.398 55 V HA 0.298 4.418 4.120 0.000 0.000 0.286 55 V C 0.063 176.078 176.094 -0.130 0.000 1.026 55 V CA -0.713 61.575 62.300 -0.020 0.000 0.868 55 V CB 1.345 33.178 31.823 0.017 0.000 0.982 55 V HN 0.672 nan 8.190 nan 0.000 0.443 56 H N 2.670 121.772 119.070 0.052 0.000 2.479 56 H HA 0.609 5.165 4.556 0.000 0.000 0.335 56 H C 0.102 175.446 175.328 0.028 0.000 1.142 56 H CA -0.263 55.810 56.048 0.041 0.000 1.234 56 H CB 2.295 32.082 29.762 0.040 0.000 1.503 56 H HN 0.740 nan 8.280 nan 0.000 0.510 57 T N -1.784 112.844 114.554 0.122 0.000 2.916 57 T HA 0.041 4.391 4.350 0.000 0.000 0.292 57 T C 0.933 175.669 174.700 0.061 0.000 1.055 57 T CA -0.929 61.212 62.100 0.069 0.000 1.009 57 T CB 1.647 70.534 68.868 0.032 0.000 1.118 57 T HN 0.559 nan 8.240 nan 0.000 0.497 58 D N 0.687 121.111 120.400 0.039 0.000 2.309 58 D HA 0.027 4.667 4.640 0.000 0.000 0.212 58 D C 0.952 177.266 176.300 0.023 0.000 0.968 58 D CA 0.572 54.589 54.000 0.028 0.000 0.882 58 D CB -0.611 40.200 40.800 0.018 0.000 0.918 58 D HN 0.785 nan 8.370 nan 0.000 0.503 59 A N -0.053 122.781 122.820 0.022 0.000 2.274 59 A HA 0.603 4.923 4.320 0.000 0.000 0.297 59 A C 1.626 179.225 177.584 0.025 0.000 1.191 59 A CA -0.130 51.916 52.037 0.016 0.000 0.889 59 A CB 0.387 19.391 19.000 0.008 0.000 1.294 59 A HN 0.134 nan 8.150 nan 0.000 0.506 60 G N -0.894 107.917 108.800 0.019 0.000 2.848 60 G HA2 0.236 4.196 3.960 0.000 0.000 0.208 60 G HA3 0.236 4.196 3.960 0.000 0.000 0.208 60 G C 0.412 175.328 174.900 0.028 0.000 1.152 60 G CA 0.000 45.116 45.100 0.026 0.000 0.789 60 G HN 0.528 nan 8.290 nan 0.000 0.531 61 I N 1.293 121.874 120.570 0.018 0.000 2.556 61 I HA 0.216 4.386 4.170 0.000 0.000 0.284 61 I C -0.196 175.920 176.117 -0.002 0.000 1.114 61 I CA 0.193 61.497 61.300 0.006 0.000 1.418 61 I CB 1.137 39.133 38.000 -0.006 0.000 1.394 61 I HN -0.091 nan 8.210 nan 0.000 0.552 62 I N 5.190 125.746 120.570 -0.024 0.000 2.436 62 I HA 0.343 4.513 4.170 0.000 0.000 0.289 62 I C 0.485 176.568 176.117 -0.057 0.000 1.010 62 I CA -0.519 60.724 61.300 -0.095 0.000 1.098 62 I CB 1.910 39.821 38.000 -0.148 0.000 1.266 62 I HN 0.590 nan 8.210 nan 0.000 0.434 63 G N 5.115 113.878 108.800 -0.062 0.000 2.333 63 G HA2 0.476 4.436 3.960 0.000 0.000 0.290 63 G HA3 0.476 4.436 3.960 0.000 0.000 0.290 63 G C -0.583 174.326 174.900 0.015 0.000 1.150 63 G CA -0.239 44.855 45.100 -0.011 0.000 0.895 63 G HN 0.645 nan 8.290 nan 0.000 0.444 64 E N 0.382 120.613 120.200 0.053 0.000 2.199 64 E HA 0.652 5.002 4.350 0.000 0.000 0.269 64 E C -0.473 176.191 176.600 0.107 0.000 0.899 64 E CA -0.759 55.701 56.400 0.101 0.000 0.772 64 E CB 2.336 32.127 29.700 0.151 0.000 1.155 64 E HN 0.658 nan 8.360 nan 0.000 0.408 65 A N 2.413 125.306 122.820 0.122 0.000 2.530 65 A HA 0.395 4.715 4.320 0.000 0.000 0.297 65 A C -1.795 175.861 177.584 0.120 0.000 1.059 65 A CA -0.902 51.200 52.037 0.110 0.000 0.782 65 A CB 0.398 19.454 19.000 0.094 0.000 1.301 65 A HN 0.639 nan 8.150 nan 0.000 0.394 66 Y N 0.126 120.438 120.300 0.020 0.000 2.342 66 Y HA 0.888 5.438 4.550 0.000 0.000 0.334 66 Y C -0.116 175.783 175.900 -0.001 0.000 1.067 66 Y CA -0.684 57.375 58.100 -0.068 0.000 1.128 66 Y CB 1.655 39.991 38.460 -0.208 0.000 1.200 66 Y HN 0.474 nan 8.280 nan 0.000 0.464 67 T N 3.227 117.847 114.554 0.111 0.000 2.916 67 T HA 0.702 5.052 4.350 0.000 0.000 0.305 67 T C 0.174 174.941 174.700 0.111 0.000 1.119 67 T CA 0.064 62.206 62.100 0.071 0.000 1.008 67 T CB 1.463 70.373 68.868 0.070 0.000 1.129 67 T HN 1.436 nan 8.240 nan 0.000 0.480 68 G N 2.011 110.871 108.800 0.100 0.000 2.713 68 G HA2 0.155 4.116 3.960 0.000 0.000 0.215 68 G HA3 0.155 4.116 3.960 0.000 0.000 0.215 68 G C -0.598 174.332 174.900 0.050 0.000 1.265 68 G CA 0.922 46.067 45.100 0.075 0.000 1.204 68 G HN 1.195 nan 8.290 nan 0.000 0.545 69 D N 0.028 120.460 120.400 0.053 0.000 2.959 69 D HA 0.057 4.697 4.640 0.000 0.000 0.178 69 D C -0.397 175.892 176.300 -0.017 0.000 1.005 69 D CA 1.281 55.294 54.000 0.022 0.000 0.850 69 D CB -1.495 39.304 40.800 -0.002 0.000 0.975 69 D HN 0.835 nan 8.370 nan 0.000 0.448 70 E N 0.097 120.308 120.200 0.018 0.000 2.092 70 E HA 0.411 4.761 4.350 0.000 0.000 0.271 70 E C 0.660 177.309 176.600 0.082 0.000 0.919 70 E CA -0.700 55.723 56.400 0.040 0.000 0.760 70 E CB 1.323 31.060 29.700 0.060 0.000 1.106 70 E HN 0.457 nan 8.360 nan 0.000 0.408 71 H N 2.314 121.363 119.070 -0.036 0.000 2.320 71 H HA 0.009 4.565 4.556 0.000 0.000 0.309 71 H C 1.243 176.524 175.328 -0.078 0.000 1.057 71 H CA 0.636 56.648 56.048 -0.059 0.000 1.374 71 H CB 0.598 30.335 29.762 -0.043 0.000 1.421 71 H HN 0.505 nan 8.280 nan 0.000 0.532 72 E N 0.670 120.842 120.200 -0.047 0.000 2.118 72 E HA -0.097 4.253 4.350 0.000 0.000 0.195 72 E C 0.678 177.250 176.600 -0.046 0.000 0.992 72 E CA 1.563 57.893 56.400 -0.118 0.000 0.804 72 E CB -0.016 29.637 29.700 -0.078 0.000 0.741 72 E HN 0.533 nan 8.360 nan 0.000 0.458 76 D N 1.193 121.723 120.400 0.218 0.000 2.144 76 D HA 0.015 4.655 4.640 0.000 0.000 0.200 76 D C 2.374 178.745 176.300 0.118 0.000 0.978 76 D CA 1.473 55.557 54.000 0.140 0.000 0.833 76 D CB 0.004 40.859 40.800 0.093 0.000 0.961 76 D HN 0.253 nan 8.370 nan 0.000 0.470 77 I N 0.419 121.056 120.570 0.113 0.000 2.252 77 I HA -0.213 3.957 4.170 0.000 0.000 0.245 77 I C 1.916 178.105 176.117 0.119 0.000 1.102 77 I CA 0.981 62.337 61.300 0.094 0.000 1.385 77 I CB -0.114 37.937 38.000 0.086 0.000 1.064 77 I HN -0.107 nan 8.210 nan 0.000 0.414 78 D N 0.820 121.329 120.400 0.182 0.000 2.218 78 D HA -0.217 4.423 4.640 0.000 0.000 0.204 78 D C 2.288 178.758 176.300 0.283 0.000 0.976 78 D CA 1.103 55.256 54.000 0.255 0.000 0.853 78 D CB 0.007 41.030 40.800 0.371 0.000 0.939 78 D HN 0.095 nan 8.370 nan 0.000 0.481 79 R N -0.274 120.353 120.500 0.212 0.000 2.119 79 R HA 0.060 4.401 4.340 0.000 0.000 0.222 79 R C 2.203 178.574 176.300 0.118 0.000 1.088 79 R CA 0.518 56.720 56.100 0.170 0.000 0.984 79 R CB -0.069 30.303 30.300 0.120 0.000 0.884 79 R HN 0.245 nan 8.270 nan 0.000 0.447 80 I N 0.556 121.172 120.570 0.078 0.000 2.394 80 I HA -0.251 3.919 4.170 0.000 0.000 0.251 80 I C 2.062 178.182 176.117 0.005 0.000 1.136 80 I CA 1.016 62.332 61.300 0.027 0.000 1.425 80 I CB -0.101 37.901 38.000 0.003 0.000 1.079 80 I HN 0.202 nan 8.210 nan 0.000 0.425 81 I N 0.117 120.685 120.570 -0.004 0.000 2.142 81 I HA -0.311 3.859 4.170 0.000 0.000 0.240 81 I C 2.643 178.674 176.117 -0.144 0.000 1.078 81 I CA 1.441 62.680 61.300 -0.102 0.000 1.343 81 I CB -0.628 37.261 38.000 -0.185 0.000 1.046 81 I HN 0.301 nan 8.210 nan 0.000 0.405 82 H N 0.674 119.773 119.070 0.049 0.000 2.363 82 H HA -0.045 4.511 4.556 0.000 0.000 0.301 82 H C 1.887 177.232 175.328 0.027 0.000 1.074 82 H CA 1.266 57.339 56.048 0.043 0.000 1.354 82 H CB 0.028 29.820 29.762 0.049 0.000 1.397 82 H HN 0.476 nan 8.280 nan 0.000 0.516 83 E N 0.177 120.457 120.200 0.133 0.000 2.318 83 E HA -0.030 4.320 4.350 0.000 0.000 0.193 83 E C 1.465 178.086 176.600 0.035 0.000 0.998 83 E CA 0.370 56.815 56.400 0.074 0.000 0.859 83 E CB 0.402 30.138 29.700 0.060 0.000 0.812 83 E HN 0.581 nan 8.360 nan 0.000 0.492 84 E N 0.098 120.308 120.200 0.016 0.000 2.306 84 E HA 0.105 4.455 4.350 0.000 0.000 0.201 84 E C 2.027 178.609 176.600 -0.030 0.000 0.874 84 E CA 0.040 56.431 56.400 -0.014 0.000 0.972 84 E CB 0.401 30.082 29.700 -0.032 0.000 0.957 84 E HN 0.090 nan 8.360 nan 0.000 0.492 85 L N 0.959 122.161 121.223 -0.036 0.000 2.145 85 L HA 0.116 4.456 4.340 0.000 0.000 0.201 85 L C 2.642 179.497 176.870 -0.025 0.000 1.075 85 L CA 0.726 55.538 54.840 -0.046 0.000 0.773 85 L CB -0.405 41.619 42.059 -0.059 0.000 0.936 85 L HN 0.078 nan 8.230 nan 0.000 0.451 86 A N 1.412 124.221 122.820 -0.019 0.000 1.896 86 A HA -0.199 4.121 4.320 0.000 0.000 0.220 86 A C 0.053 177.649 177.584 0.020 0.000 1.206 86 A CA 2.440 54.481 52.037 0.007 0.000 0.647 86 A CB -2.119 16.905 19.000 0.040 0.000 0.828 86 A HN 0.315 nan 8.150 nan 0.000 0.455 87 P HA -0.164 nan 4.420 nan 0.000 0.218 87 P C 1.369 178.676 177.300 0.012 0.000 1.148 87 P CA 2.156 65.268 63.100 0.019 0.000 0.822 87 P CB -0.671 31.041 31.700 0.018 0.000 0.784 88 T N -4.068 110.487 114.554 0.003 0.000 3.160 88 T HA 0.122 4.472 4.350 0.000 0.000 0.257 88 T C 1.677 176.380 174.700 0.005 0.000 1.147 88 T CA 0.335 62.436 62.100 0.001 0.000 1.064 88 T CB -0.658 68.203 68.868 -0.013 0.000 0.949 88 T HN 0.058 nan 8.240 nan 0.000 0.526 89 L N -0.962 120.266 121.223 0.009 0.000 2.586 89 L HA 0.460 4.800 4.340 0.000 0.000 0.204 89 L C 0.493 177.375 176.870 0.020 0.000 1.053 89 L CA -0.622 54.226 54.840 0.013 0.000 0.856 89 L CB -0.082 41.985 42.059 0.014 0.000 1.192 89 L HN 0.155 nan 8.230 nan 0.000 0.484 90 I N 1.952 122.537 120.570 0.025 0.000 3.015 90 I HA -0.053 4.117 4.170 0.000 0.000 0.309 90 I C 1.385 177.515 176.117 0.023 0.000 1.229 90 I CA 1.444 62.762 61.300 0.030 0.000 1.430 90 I CB -0.029 37.990 38.000 0.032 0.000 1.347 90 I HN 0.456 nan 8.210 nan 0.000 0.544 91 G N 4.072 112.886 108.800 0.023 0.000 2.179 91 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 91 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 91 G C 0.413 175.320 174.900 0.013 0.000 0.977 91 G CA -0.105 45.005 45.100 0.017 0.000 0.641 91 G HN 0.557 nan 8.290 nan 0.000 0.533 92 Q N 0.369 120.176 119.800 0.013 0.000 2.249 92 Q HA 0.477 4.817 4.340 0.000 0.000 0.226 92 Q C -0.347 175.654 176.000 0.002 0.000 0.983 92 Q CA -0.401 55.407 55.803 0.008 0.000 0.930 92 Q CB 1.012 29.755 28.738 0.008 0.000 1.193 92 Q HN 0.402 nan 8.270 nan 0.000 0.508 93 D N 0.027 120.424 120.400 -0.004 0.000 2.347 93 D HA 0.399 5.039 4.640 0.000 0.000 0.235 93 D C -0.504 175.779 176.300 -0.029 0.000 1.149 93 D CA -0.244 53.747 54.000 -0.014 0.000 0.850 93 D CB 0.630 41.422 40.800 -0.013 0.000 1.061 93 D HN 0.551 nan 8.370 nan 0.000 0.487 97 I N -0.025 120.462 120.570 -0.138 0.000 2.335 97 I HA -0.198 3.972 4.170 0.000 0.000 0.251 97 I C 2.278 178.402 176.117 0.011 0.000 1.129 97 I CA 1.199 62.407 61.300 -0.154 0.000 1.402 97 I CB -0.048 37.683 38.000 -0.448 0.000 1.069 97 I HN 0.520 nan 8.210 nan 0.000 0.424 98 E N 0.728 120.942 120.200 0.024 0.000 2.106 98 E HA -0.200 4.150 4.350 0.000 0.000 0.192 98 E C 2.186 178.863 176.600 0.128 0.000 0.984 98 E CA 0.885 57.336 56.400 0.085 0.000 0.806 98 E CB -0.241 29.488 29.700 0.049 0.000 0.750 98 E HN 0.464 nan 8.360 nan 0.000 0.458 99 R N 0.464 121.012 120.500 0.080 0.000 2.090 99 R HA -0.013 4.327 4.340 0.000 0.000 0.228 99 R C 2.482 178.836 176.300 0.091 0.000 1.110 99 R CA 0.607 56.754 56.100 0.078 0.000 0.973 99 R CB -0.081 30.245 30.300 0.044 0.000 0.869 99 R HN 0.102 nan 8.270 nan 0.000 0.440 100 L N -1.054 120.221 121.223 0.087 0.000 2.005 100 L HA -0.165 4.175 4.340 0.000 0.000 0.207 100 L C 2.246 179.191 176.870 0.126 0.000 1.072 100 L CA 1.329 56.217 54.840 0.080 0.000 0.744 100 L CB -0.621 41.470 42.059 0.053 0.000 0.895 100 L HN 0.347 nan 8.230 nan 0.000 0.433 101 W N 1.532 122.841 121.300 0.015 0.000 2.350 101 W HA -0.268 4.392 4.660 0.000 0.000 0.289 101 W C 2.244 178.797 176.519 0.057 0.000 1.215 101 W CA 2.006 59.379 57.345 0.047 0.000 1.236 101 W CB -0.030 29.462 29.460 0.054 0.000 1.130 101 W HN 0.251 nan 8.180 nan 0.000 0.541 102 D N -1.271 119.312 120.400 0.305 0.000 2.144 102 D HA -0.196 4.444 4.640 0.000 0.000 0.200 102 D C 2.238 178.579 176.300 0.068 0.000 0.978 102 D CA 1.862 55.981 54.000 0.199 0.000 0.833 102 D CB -0.333 40.584 40.800 0.196 0.000 0.961 102 D HN 0.066 nan 8.370 nan 0.000 0.470 103 S N -1.369 114.354 115.700 0.039 0.000 2.357 103 S HA 0.010 4.481 4.470 0.000 0.000 0.221 103 S C 2.050 176.606 174.600 -0.073 0.000 1.031 103 S CA 1.311 59.514 58.200 0.004 0.000 0.982 103 S CB -0.555 62.653 63.200 0.014 0.000 0.853 103 S HN 0.384 nan 8.310 nan 0.000 0.458 104 G N -0.883 107.840 108.800 -0.129 0.000 2.744 104 G HA2 -0.089 3.871 3.960 0.000 0.000 0.211 104 G HA3 -0.089 3.871 3.960 0.000 0.000 0.211 104 G C 1.079 175.769 174.900 -0.348 0.000 1.143 104 G CA 0.345 45.322 45.100 -0.204 0.000 0.788 104 G HN 0.601 nan 8.290 nan 0.000 0.534 105 Y N 2.519 122.456 120.300 -0.605 0.000 2.403 105 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 105 Y C 2.683 178.095 175.900 -0.812 0.000 1.143 105 Y CA 1.443 59.055 58.100 -0.813 0.000 1.257 105 Y CB 0.040 37.996 38.460 -0.840 0.000 0.984 105 Y HN 0.388 nan 8.280 nan 0.000 0.550 106 K N -0.153 119.861 120.400 -0.644 0.000 2.281 106 K HA -0.141 4.179 4.320 0.000 0.000 0.203 106 K C 1.613 177.821 176.600 -0.654 0.000 1.046 106 K CA 1.724 57.566 56.287 -0.743 0.000 0.938 106 K CB -1.159 31.219 32.500 -0.203 0.000 0.737 106 K HN 0.322 nan 8.250 nan 0.000 0.458 107 V N 0.174 119.786 119.914 -0.504 0.000 3.186 107 V HA -0.124 3.996 4.120 0.000 0.000 0.270 107 V C 1.975 177.828 176.094 -0.402 0.000 1.149 107 V CA 1.710 63.801 62.300 -0.349 0.000 1.160 107 V CB -1.167 30.504 31.823 -0.253 0.000 0.758 107 V HN 0.566 nan 8.190 nan 0.000 0.516 108 T N -4.612 109.534 114.554 -0.679 0.000 3.086 108 T HA 0.216 4.567 4.350 0.000 0.000 0.250 108 T C 1.179 175.671 174.700 -0.347 0.000 1.074 108 T CA 0.182 61.937 62.100 -0.575 0.000 0.988 108 T CB -0.334 68.064 68.868 -0.784 0.000 0.988 108 T HN 0.370 nan 8.240 nan 0.000 0.530 109 F N 1.910 121.690 119.950 -0.284 0.000 2.512 109 F HA 0.308 4.835 4.527 0.000 0.000 0.296 109 F C 1.222 176.941 175.800 -0.136 0.000 1.110 109 F CA -1.351 56.533 58.000 -0.192 0.000 1.446 109 F CB -0.742 38.168 39.000 -0.151 0.000 1.092 109 F HN 0.203 nan 8.300 nan 0.000 0.554 110 D N 2.151 122.570 120.400 0.032 0.000 2.554 110 D HA -0.111 4.529 4.640 0.000 0.000 0.251 110 D C 1.390 177.680 176.300 -0.016 0.000 1.213 110 D CA 0.242 54.241 54.000 -0.002 0.000 0.900 110 D CB 0.496 41.274 40.800 -0.037 0.000 1.135 110 D HN 0.038 nan 8.370 nan 0.000 0.522 111 I N 4.362 124.929 120.570 -0.006 0.000 3.001 111 I HA -0.181 3.989 4.170 0.000 0.000 0.268 111 I C 1.818 177.923 176.117 -0.020 0.000 1.267 111 I CA 0.609 61.900 61.300 -0.015 0.000 1.472 111 I CB -0.268 37.725 38.000 -0.012 0.000 1.089 111 I HN 0.503 nan 8.210 nan 0.000 0.468 112 L N 0.463 121.674 121.223 -0.020 0.000 2.616 112 L HA 0.131 4.471 4.340 0.000 0.000 0.229 112 L C 1.072 177.929 176.870 -0.022 0.000 1.110 112 L CA 0.037 54.866 54.840 -0.017 0.000 0.884 112 L CB -0.110 41.942 42.059 -0.010 0.000 1.115 112 L HN 0.263 nan 8.230 nan 0.000 0.481 113 R N -1.231 119.248 120.500 -0.036 0.000 2.912 113 R HA 0.354 4.694 4.340 0.000 0.000 0.262 113 R C -0.815 175.443 176.300 -0.069 0.000 1.057 113 R CA -0.942 55.134 56.100 -0.040 0.000 0.981 113 R CB 1.067 31.346 30.300 -0.034 0.000 1.201 113 R HN -0.255 nan 8.270 nan 0.000 0.484 114 D N 0.928 121.289 120.400 -0.064 0.000 2.533 114 D HA -0.054 4.586 4.640 0.000 0.000 0.236 114 D C 0.622 176.820 176.300 -0.171 0.000 1.137 114 D CA 0.379 54.319 54.000 -0.101 0.000 0.867 114 D CB 0.917 41.686 40.800 -0.051 0.000 1.170 114 D HN 0.584 nan 8.370 nan 0.000 0.474 115 R N 3.145 123.462 120.500 -0.305 0.000 2.189 115 R HA -0.080 4.260 4.340 0.000 0.000 0.223 115 R C 1.808 177.882 176.300 -0.377 0.000 1.092 115 R CA 0.519 56.381 56.100 -0.396 0.000 0.989 115 R CB 0.219 30.144 30.300 -0.625 0.000 0.876 115 R HN 0.362 nan 8.270 nan 0.000 0.457 116 R N 0.547 120.839 120.500 -0.347 0.000 2.127 116 R HA -0.123 4.217 4.340 0.000 0.000 0.238 116 R C 2.181 178.451 176.300 -0.050 0.000 1.134 116 R CA 0.994 56.971 56.100 -0.206 0.000 0.975 116 R CB -0.620 29.624 30.300 -0.093 0.000 0.865 116 R HN 0.323 nan 8.270 nan 0.000 0.447 117 L N -0.806 120.391 121.223 -0.042 0.000 2.042 117 L HA -0.114 4.226 4.340 0.000 0.000 0.210 117 L C 2.471 179.322 176.870 -0.031 0.000 1.076 117 L CA 1.644 56.483 54.840 -0.002 0.000 0.749 117 L CB -0.921 41.133 42.059 -0.008 0.000 0.893 117 L HN 0.270 nan 8.230 nan 0.000 0.432 118 G N -0.131 108.611 108.800 -0.098 0.000 2.421 118 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 118 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 118 G C 1.653 176.483 174.900 -0.115 0.000 1.143 118 G CA 0.267 45.285 45.100 -0.137 0.000 0.784 118 G HN 0.203 nan 8.290 nan 0.000 0.541 119 L N 0.141 121.313 121.223 -0.084 0.000 2.072 119 L HA 0.001 4.341 4.340 0.000 0.000 0.205 119 L C 2.903 179.825 176.870 0.086 0.000 1.079 119 L CA 0.276 55.117 54.840 0.002 0.000 0.752 119 L CB -0.315 41.743 42.059 -0.002 0.000 0.906 119 L HN 0.057 nan 8.230 nan 0.000 0.436 120 V N -0.071 119.910 119.914 0.111 0.000 2.358 120 V HA -0.228 3.892 4.120 0.000 0.000 0.246 120 V C 2.697 178.859 176.094 0.112 0.000 1.047 120 V CA 1.685 64.087 62.300 0.170 0.000 1.035 120 V CB -0.686 31.269 31.823 0.220 0.000 0.658 120 V HN 0.449 nan 8.190 nan 0.000 0.452 121 A N -0.086 122.772 122.820 0.063 0.000 1.877 121 A HA -0.189 4.131 4.320 0.000 0.000 0.216 121 A C 2.153 179.755 177.584 0.029 0.000 1.186 121 A CA 2.032 54.090 52.037 0.035 0.000 0.620 121 A CB -0.617 18.383 19.000 0.000 0.000 0.822 121 A HN 0.438 nan 8.150 nan 0.000 0.443 122 L N -0.138 121.089 121.223 0.007 0.000 2.046 122 L HA -0.087 4.253 4.340 0.000 0.000 0.208 122 L C 2.658 179.605 176.870 0.128 0.000 1.077 122 L CA 2.206 57.047 54.840 0.002 0.000 0.747 122 L CB -0.778 41.228 42.059 -0.089 0.000 0.896 122 L HN 0.354 nan 8.230 nan 0.000 0.432 123 A N -0.501 122.421 122.820 0.169 0.000 1.902 123 A HA -0.130 4.191 4.320 0.000 0.000 0.217 123 A C 2.469 180.163 177.584 0.183 0.000 1.181 123 A CA 1.877 54.045 52.037 0.218 0.000 0.623 123 A CB -1.194 17.926 19.000 0.200 0.000 0.818 123 A HN 0.582 nan 8.150 nan 0.000 0.443 124 A N -0.720 122.181 122.820 0.135 0.000 1.908 124 A HA -0.026 4.294 4.320 0.000 0.000 0.218 124 A C 2.235 179.887 177.584 0.115 0.000 1.181 124 A CA 1.916 54.021 52.037 0.113 0.000 0.627 124 A CB -0.856 18.194 19.000 0.084 0.000 0.818 124 A HN 0.406 nan 8.150 nan 0.000 0.445 125 V N 0.384 120.360 119.914 0.103 0.000 2.453 125 V HA -0.186 3.934 4.120 0.000 0.000 0.247 125 V C 2.366 178.552 176.094 0.152 0.000 1.048 125 V CA 2.123 64.480 62.300 0.094 0.000 1.049 125 V CB -0.971 30.882 31.823 0.049 0.000 0.672 125 V HN 0.737 nan 8.190 nan 0.000 0.457 126 N N 0.226 119.063 118.700 0.227 0.000 2.120 126 N HA -0.161 4.579 4.740 0.000 0.000 0.188 126 N C 1.776 177.533 175.510 0.411 0.000 1.024 126 N CA 2.103 55.363 53.050 0.350 0.000 0.852 126 N CB -0.204 38.583 38.487 0.501 0.000 1.003 126 N HN 0.433 nan 8.380 nan 0.000 0.424 127 T N -0.281 114.468 114.554 0.326 0.000 2.737 127 T HA -0.035 4.316 4.350 0.000 0.000 0.265 127 T C 1.870 176.729 174.700 0.264 0.000 1.038 127 T CA 1.282 63.569 62.100 0.312 0.000 1.144 127 T CB -0.635 68.349 68.868 0.194 0.000 0.866 127 T HN 0.407 nan 8.240 nan 0.000 0.434 128 A N 1.283 124.214 122.820 0.184 0.000 1.877 128 A HA -0.043 4.277 4.320 0.000 0.000 0.216 128 A C 2.300 179.956 177.584 0.119 0.000 1.186 128 A CA 1.341 53.455 52.037 0.128 0.000 0.620 128 A CB -0.857 18.199 19.000 0.093 0.000 0.822 128 A HN 0.514 nan 8.150 nan 0.000 0.443 129 I N -2.666 117.975 120.570 0.119 0.000 2.226 129 I HA -0.302 3.868 4.170 0.000 0.000 0.245 129 I C 2.470 178.624 176.117 0.063 0.000 1.100 129 I CA 1.399 62.728 61.300 0.049 0.000 1.374 129 I CB -0.373 37.623 38.000 -0.007 0.000 1.057 129 I HN 0.543 nan 8.210 nan 0.000 0.413 130 W N 1.434 122.798 121.300 0.106 0.000 2.338 130 W HA -0.285 4.375 4.660 0.000 0.000 0.304 130 W C 2.382 178.884 176.519 -0.029 0.000 1.212 130 W CA 1.783 59.195 57.345 0.111 0.000 1.264 130 W CB -0.384 29.267 29.460 0.318 0.000 1.142 130 W HN 0.212 nan 8.180 nan 0.000 0.512 131 D N -0.269 120.257 120.400 0.209 0.000 2.133 131 D HA -0.244 4.396 4.640 0.000 0.000 0.195 131 D C 2.115 178.409 176.300 -0.010 0.000 0.997 131 D CA 2.203 56.215 54.000 0.020 0.000 0.840 131 D CB -0.399 40.410 40.800 0.015 0.000 0.947 131 D HN 0.036 nan 8.370 nan 0.000 0.452 132 A N 0.067 122.896 122.820 0.015 0.000 1.877 132 A HA -0.121 4.199 4.320 0.000 0.000 0.216 132 A C 2.578 180.144 177.584 -0.031 0.000 1.186 132 A CA 2.362 54.390 52.037 -0.015 0.000 0.620 132 A CB -1.206 17.785 19.000 -0.014 0.000 0.822 132 A HN 0.391 nan 8.150 nan 0.000 0.443 133 V N -1.720 118.175 119.914 -0.031 0.000 2.515 133 V HA 0.013 4.133 4.120 0.000 0.000 0.250 133 V C 2.245 178.315 176.094 -0.040 0.000 1.058 133 V CA 2.088 64.359 62.300 -0.048 0.000 1.064 133 V CB -1.543 30.223 31.823 -0.096 0.000 0.675 133 V HN 0.404 nan 8.190 nan 0.000 0.461 134 G N 0.093 108.866 108.800 -0.046 0.000 2.422 134 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 134 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 134 G C 1.650 176.476 174.900 -0.123 0.000 1.146 134 G CA 0.930 45.952 45.100 -0.130 0.000 0.769 134 G HN 0.560 nan 8.290 nan 0.000 0.547 135 K N 0.415 120.758 120.400 -0.095 0.000 2.103 135 K HA 0.142 4.462 4.320 0.000 0.000 0.204 135 K C 2.893 179.458 176.600 -0.059 0.000 1.052 135 K CA 0.866 57.106 56.287 -0.078 0.000 0.945 135 K CB -0.131 32.334 32.500 -0.058 0.000 0.722 135 K HN 0.254 nan 8.250 nan 0.000 0.443 136 A N 0.985 123.775 122.820 -0.050 0.000 1.968 136 A HA -0.049 4.271 4.320 0.000 0.000 0.217 136 A C 1.853 179.411 177.584 -0.043 0.000 1.169 136 A CA 1.077 53.090 52.037 -0.040 0.000 0.638 136 A CB -0.311 18.668 19.000 -0.035 0.000 0.812 136 A HN 0.161 nan 8.150 nan 0.000 0.446 137 L N -1.327 119.863 121.223 -0.054 0.000 2.592 137 L HA 0.122 4.462 4.340 0.000 0.000 0.227 137 L C 0.142 176.970 176.870 -0.069 0.000 1.127 137 L CA -0.117 54.690 54.840 -0.055 0.000 0.884 137 L CB -0.323 41.704 42.059 -0.053 0.000 1.065 137 L HN 0.311 nan 8.230 nan 0.000 0.457 141 L N 0.435 121.279 121.223 -0.631 0.000 2.083 141 L HA -0.066 4.274 4.340 0.000 0.000 0.209 141 L C 2.577 179.167 176.870 -0.468 0.000 1.083 141 L CA 1.785 56.066 54.840 -0.931 0.000 0.752 141 L CB -1.386 39.825 42.059 -1.414 0.000 0.899 141 L HN 0.681 nan 8.230 nan 0.000 0.433 142 W N -0.031 121.389 121.300 0.199 0.000 2.364 142 W HA -0.211 4.449 4.660 0.000 0.000 0.281 142 W C 1.973 178.526 176.519 0.056 0.000 1.219 142 W CA 1.171 58.589 57.345 0.122 0.000 1.220 142 W CB -0.835 28.599 29.460 -0.043 0.000 1.127 142 W HN 0.250 nan 8.180 nan 0.000 0.556 143 K N 0.560 120.415 120.400 -0.909 0.000 2.211 143 K HA -0.074 4.246 4.320 0.000 0.000 0.201 143 K C 2.213 178.610 176.600 -0.339 0.000 1.052 143 K CA 0.472 56.307 56.287 -0.753 0.000 0.973 143 K CB -0.214 31.537 32.500 -1.249 0.000 0.766 143 K HN 0.043 nan 8.250 nan 0.000 0.466 144 L N 0.541 121.522 121.223 -0.403 0.000 2.201 144 L HA -0.088 4.252 4.340 0.000 0.000 0.212 144 L C 1.168 178.006 176.870 -0.054 0.000 1.105 144 L CA 1.341 56.027 54.840 -0.257 0.000 0.775 144 L CB -0.259 41.572 42.059 -0.380 0.000 0.913 144 L HN 0.318 nan 8.230 nan 0.000 0.440 145 W N -0.648 120.595 121.300 -0.095 0.000 3.345 145 W HA 0.451 5.111 4.660 -0.000 0.000 0.282 145 W C 1.498 178.030 176.519 0.023 0.000 1.302 145 W CA 0.572 57.871 57.345 -0.078 0.000 1.724 145 W CB -0.322 29.058 29.460 -0.133 0.000 1.104 145 W HN 0.388 nan 8.180 nan 0.000 0.694 146 G N -1.315 107.624 108.800 0.231 0.000 3.345 146 G HA2 -0.054 3.906 3.960 0.000 0.000 0.199 146 G HA3 -0.054 3.906 3.960 0.000 0.000 0.199 146 G C 0.914 175.949 174.900 0.224 0.000 1.057 146 G CA -0.220 45.010 45.100 0.216 0.000 0.865 146 G HN 0.485 nan 8.290 nan 0.000 0.449 147 G N 0.029 108.997 108.800 0.279 0.000 2.366 147 G HA2 -0.259 3.701 3.960 0.000 0.000 0.299 147 G HA3 -0.259 3.701 3.960 0.000 0.000 0.299 147 G C 0.700 175.845 174.900 0.408 0.000 1.020 147 G CA 1.160 46.495 45.100 0.393 0.000 1.026 147 G HN 1.578 nan 8.290 nan 0.000 0.512 148 Y N 0.590 121.043 120.300 0.255 0.000 2.181 148 Y HA 0.045 4.595 4.550 0.000 0.000 0.288 148 Y C 1.642 177.628 175.900 0.143 0.000 1.146 148 Y CA 2.211 60.414 58.100 0.173 0.000 1.164 148 Y CB 0.214 38.761 38.460 0.145 0.000 0.982 148 Y HN 0.792 nan 8.280 nan 0.000 0.515 149 R N -1.005 119.568 120.500 0.122 0.000 2.762 149 R HA 0.257 4.597 4.340 0.000 0.000 0.271 149 R C -0.841 175.273 176.300 -0.309 0.000 1.038 149 R CA -0.136 55.892 56.100 -0.121 0.000 0.906 149 R CB 0.192 30.396 30.300 -0.161 0.000 1.259 149 R HN 0.166 nan 8.270 nan 0.000 0.457 150 N N -0.405 117.911 118.700 -0.641 0.000 2.184 150 N HA 0.043 4.783 4.740 0.000 0.000 0.234 150 N C -0.886 174.241 175.510 -0.637 0.000 1.282 150 N CA -0.324 52.027 53.050 -1.165 0.000 0.877 150 N CB 1.054 38.360 38.487 -1.969 0.000 1.184 150 N HN 0.717 nan 8.380 nan 0.000 0.510 151 E N 1.315 121.297 120.200 -0.364 0.000 2.256 151 E HA 0.514 4.864 4.350 0.000 0.000 0.268 151 E C -1.485 175.033 176.600 -0.136 0.000 0.877 151 E CA -0.860 55.405 56.400 -0.225 0.000 0.757 151 E CB 1.379 30.972 29.700 -0.178 0.000 1.183 151 E HN 0.174 nan 8.360 nan 0.000 0.418 152 L N 0.875 122.032 121.223 -0.109 0.000 2.469 152 L HA 0.743 5.083 4.340 0.000 0.000 0.256 152 L C -2.931 173.899 176.870 -0.067 0.000 1.006 152 L CA -2.426 52.373 54.840 -0.068 0.000 0.832 152 L CB 0.769 42.792 42.059 -0.060 0.000 1.421 152 L HN 0.374 nan 8.230 nan 0.000 0.410 156 A N 1.917 124.496 122.820 -0.401 0.000 2.365 156 A HA 0.852 5.172 4.320 0.000 0.000 0.318 156 A C -1.030 176.292 177.584 -0.437 0.000 1.091 156 A CA -0.556 51.227 52.037 -0.423 0.000 0.763 156 A CB 1.266 19.953 19.000 -0.523 0.000 1.248 156 A HN 0.530 nan 8.150 nan 0.000 0.442 157 I N 1.808 122.167 120.570 -0.352 0.000 2.471 157 I HA 0.524 4.694 4.170 0.000 0.000 0.286 157 I C 1.000 177.043 176.117 -0.122 0.000 1.079 157 I CA 1.467 62.626 61.300 -0.235 0.000 1.398 157 I CB 1.014 38.905 38.000 -0.182 0.000 1.403 157 I HN 0.888 nan 8.210 nan 0.000 0.530 158 G N 2.708 111.328 108.800 -0.300 0.000 2.489 158 G HA2 0.532 4.492 3.960 0.000 0.000 0.305 158 G HA3 0.532 4.492 3.960 0.000 0.000 0.305 158 G C -0.068 174.520 174.900 -0.520 0.000 1.311 158 G CA -0.092 44.823 45.100 -0.308 0.000 0.813 158 G HN 1.065 nan 8.290 nan 0.000 0.480 159 G N -1.528 107.052 108.800 -0.367 0.000 2.165 159 G HA2 -0.130 3.830 3.960 0.000 0.000 0.226 159 G HA3 -0.130 3.830 3.960 0.000 0.000 0.226 159 G C 0.036 174.458 174.900 -0.797 0.000 1.035 159 G CA 0.306 44.983 45.100 -0.706 0.000 0.744 159 G HN 1.017 nan 8.290 nan 0.000 0.501 160 Y N -0.502 119.613 120.300 -0.307 0.000 2.497 160 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 160 Y C 1.279 177.043 175.900 -0.227 0.000 1.199 160 Y CA -0.340 57.608 58.100 -0.252 0.000 1.425 160 Y CB 0.256 38.656 38.460 -0.101 0.000 1.291 160 Y HN 0.278 nan 8.280 nan 0.000 0.562 161 Y N 0.814 121.149 120.300 0.058 0.000 2.597 161 Y HA 0.302 4.852 4.550 0.000 0.000 0.336 161 Y C 1.345 177.265 175.900 0.033 0.000 1.216 161 Y CA 0.814 58.926 58.100 0.020 0.000 1.463 161 Y CB 0.441 38.911 38.460 0.017 0.000 1.303 161 Y HN 0.832 nan 8.280 nan 0.000 0.576 162 G N 0.750 109.666 108.800 0.193 0.000 2.176 162 G HA2 -0.279 3.682 3.960 0.000 0.000 0.232 162 G HA3 -0.279 3.682 3.960 0.000 0.000 0.232 162 G C 0.163 175.100 174.900 0.062 0.000 0.986 162 G CA -0.048 45.113 45.100 0.102 0.000 0.643 162 G HN 0.782 nan 8.290 nan 0.000 0.522 163 E N -0.939 119.300 120.200 0.065 0.000 2.328 163 E HA -0.233 4.117 4.350 0.000 0.000 0.233 163 E C -0.432 176.174 176.600 0.010 0.000 1.219 163 E CA 0.617 57.037 56.400 0.034 0.000 0.717 163 E CB -0.950 28.767 29.700 0.028 0.000 1.210 163 E HN 0.594 nan 8.360 nan 0.000 0.381 164 P HA -0.172 nan 4.420 nan 0.000 0.215 164 P C 0.923 178.184 177.300 -0.065 0.000 1.157 164 P CA 1.009 64.090 63.100 -0.032 0.000 0.868 164 P CB 0.117 31.785 31.700 -0.053 0.000 0.788 165 L N -0.114 121.073 121.223 -0.059 0.000 2.968 165 L HA 0.303 4.643 4.340 0.000 0.000 0.235 165 L C 1.299 178.098 176.870 -0.117 0.000 1.323 165 L CA 0.590 55.337 54.840 -0.154 0.000 1.159 165 L CB -1.247 40.687 42.059 -0.208 0.000 1.523 165 L HN 0.192 nan 8.230 nan 0.000 0.468 166 G N 0.547 109.303 108.800 -0.074 0.000 2.782 166 G HA2 -0.248 3.712 3.960 0.000 0.000 0.228 166 G HA3 -0.248 3.712 3.960 0.000 0.000 0.228 166 G C 0.239 175.118 174.900 -0.036 0.000 1.372 166 G CA -0.166 44.901 45.100 -0.056 0.000 0.862 166 G HN 0.562 nan 8.290 nan 0.000 0.547 167 S N -1.030 114.651 115.700 -0.033 0.000 2.592 167 S HA 0.346 4.816 4.470 0.000 0.000 0.256 167 S C 1.854 176.438 174.600 -0.026 0.000 1.369 167 S CA 0.341 58.529 58.200 -0.020 0.000 0.984 167 S CB 0.532 63.715 63.200 -0.028 0.000 0.919 167 S HN 0.938 nan 8.310 nan 0.000 0.576 168 I N 0.853 121.422 120.570 -0.001 0.000 2.252 168 I HA -0.126 4.044 4.170 0.000 0.000 0.245 168 I C 2.857 178.901 176.117 -0.121 0.000 1.102 168 I CA 1.436 62.749 61.300 0.021 0.000 1.385 168 I CB -1.044 36.993 38.000 0.063 0.000 1.064 168 I HN 0.836 nan 8.210 nan 0.000 0.414 169 A N 0.801 123.502 122.820 -0.198 0.000 1.873 169 A HA -0.213 4.107 4.320 0.000 0.000 0.215 169 A C 1.978 179.191 177.584 -0.617 0.000 1.186 169 A CA 1.931 53.697 52.037 -0.452 0.000 0.616 169 A CB -0.553 18.278 19.000 -0.282 0.000 0.823 169 A HN 0.337 nan 8.150 nan 0.000 0.442 170 D N -0.004 120.237 120.400 -0.265 0.000 2.097 170 D HA -0.086 4.554 4.640 0.000 0.000 0.195 170 D C 1.235 177.423 176.300 -0.185 0.000 0.989 170 D CA 0.893 54.803 54.000 -0.149 0.000 0.827 170 D CB -0.450 40.306 40.800 -0.074 0.000 0.966 170 D HN 0.720 nan 8.370 nan 0.000 0.456 174 N N 1.152 119.821 118.700 -0.052 0.000 2.120 174 N HA -0.147 4.593 4.740 0.000 0.000 0.188 174 N C 1.350 176.831 175.510 -0.048 0.000 1.024 174 N CA 1.854 54.840 53.050 -0.107 0.000 0.852 174 N CB -0.164 38.191 38.487 -0.221 0.000 1.003 174 N HN 0.273 nan 8.380 nan 0.000 0.424 175 Y N 1.110 121.493 120.300 0.140 0.000 2.242 175 Y HA 0.029 4.579 4.550 0.000 0.000 0.291 175 Y C 2.470 178.489 175.900 0.198 0.000 1.137 175 Y CA 0.898 59.113 58.100 0.192 0.000 1.181 175 Y CB -0.664 37.977 38.460 0.302 0.000 0.989 175 Y HN 0.219 nan 8.280 nan 0.000 0.527 176 Q N -0.163 119.806 119.800 0.281 0.000 2.170 176 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 176 Q C 1.320 177.401 176.000 0.135 0.000 0.976 176 Q CA 1.206 57.126 55.803 0.195 0.000 0.858 176 Q CB -0.052 28.691 28.738 0.008 0.000 0.907 176 Q HN 0.405 nan 8.270 nan 0.000 0.433 177 E N 0.066 120.323 120.200 0.096 0.000 2.479 177 E HA 0.054 4.404 4.350 0.000 0.000 0.193 177 E C 1.349 177.989 176.600 0.066 0.000 1.049 177 E CA 0.194 56.628 56.400 0.057 0.000 0.870 177 E CB 0.394 30.104 29.700 0.016 0.000 0.944 177 E HN 0.366 nan 8.360 nan 0.000 0.492 178 L N -1.090 120.203 121.223 0.118 0.000 2.513 178 L HA 0.186 4.526 4.340 0.000 0.000 0.222 178 L C 1.317 178.291 176.870 0.173 0.000 1.096 178 L CA 0.597 55.514 54.840 0.128 0.000 0.857 178 L CB 0.348 42.509 42.059 0.171 0.000 1.026 178 L HN 0.237 nan 8.230 nan 0.000 0.469 179 G N 0.311 109.212 108.800 0.168 0.000 2.163 179 G HA2 -0.225 3.735 3.960 0.000 0.000 0.213 179 G HA3 -0.225 3.735 3.960 0.000 0.000 0.213 179 G C 0.124 175.117 174.900 0.155 0.000 0.991 179 G CA -0.458 44.730 45.100 0.146 0.000 0.653 179 G HN 0.126 nan 8.290 nan 0.000 0.518 180 L N 0.576 121.920 121.223 0.202 0.000 2.426 180 L HA 0.512 4.852 4.340 0.000 0.000 0.271 180 L C 2.020 178.946 176.870 0.092 0.000 1.169 180 L CA 0.200 55.124 54.840 0.141 0.000 0.836 180 L CB 1.027 43.183 42.059 0.162 0.000 1.112 180 L HN 0.234 nan 8.230 nan 0.000 0.465 181 A N 2.461 125.240 122.820 -0.068 0.000 2.066 181 A HA 0.326 4.647 4.320 0.000 0.000 0.218 181 A C 1.009 178.252 177.584 -0.567 0.000 1.157 181 A CA 1.364 53.297 52.037 -0.174 0.000 0.670 181 A CB -0.327 18.572 19.000 -0.168 0.000 0.804 181 A HN 0.930 nan 8.150 nan 0.000 0.453 182 G N -2.744 105.584 108.800 -0.787 0.000 2.393 182 G HA2 0.447 4.407 3.960 0.000 0.000 0.264 182 G HA3 0.447 4.407 3.960 0.000 0.000 0.264 182 G C -1.282 173.129 174.900 -0.814 0.000 1.221 182 G CA 0.305 44.462 45.100 -1.573 0.000 0.912 182 G HN 1.093 nan 8.290 nan 0.000 0.483 183 V N -0.368 119.193 119.914 -0.587 0.000 3.178 183 V HA 0.798 4.919 4.120 0.000 0.000 0.302 183 V C -1.457 174.477 176.094 -0.267 0.000 1.262 183 V CA -0.865 61.240 62.300 -0.324 0.000 1.030 183 V CB 2.181 33.991 31.823 -0.022 0.000 1.074 183 V HN 0.768 nan 8.190 nan 0.000 0.438 184 K N 4.674 124.930 120.400 -0.239 0.000 2.357 184 K HA 0.332 4.652 4.320 0.000 0.000 0.251 184 K C -1.100 175.444 176.600 -0.093 0.000 1.069 184 K CA -0.493 55.685 56.287 -0.182 0.000 0.994 184 K CB 0.498 32.888 32.500 -0.182 0.000 1.411 184 K HN 0.610 nan 8.250 nan 0.000 0.450 185 F N 3.707 123.544 119.950 -0.188 0.000 2.538 185 F HA 0.061 4.588 4.527 0.000 0.000 0.371 185 F C 0.537 176.230 175.800 -0.178 0.000 1.087 185 F CA 0.252 58.148 58.000 -0.174 0.000 1.250 185 F CB 0.562 39.483 39.000 -0.131 0.000 1.110 185 F HN 0.181 nan 8.300 nan 0.000 0.570 186 K N 5.738 125.711 120.400 -0.711 0.000 2.276 186 K HA 0.464 4.784 4.320 0.000 0.000 0.283 186 K C -0.162 176.129 176.600 -0.515 0.000 1.044 186 K CA -0.136 55.832 56.287 -0.532 0.000 0.944 186 K CB 1.178 33.310 32.500 -0.613 0.000 1.012 186 K HN 0.530 nan 8.250 nan 0.000 0.472 187 V N -2.048 117.777 119.914 -0.147 0.000 3.247 187 V HA 0.772 4.892 4.120 0.000 0.000 0.310 187 V C 0.820 176.965 176.094 0.085 0.000 1.409 187 V CA -0.278 62.060 62.300 0.064 0.000 1.013 187 V CB 0.696 32.664 31.823 0.242 0.000 1.118 187 V HN 0.762 nan 8.190 nan 0.000 0.480 188 G N -0.788 107.915 108.800 -0.162 0.000 2.162 188 G HA2 -0.046 3.915 3.960 0.000 0.000 0.260 188 G HA3 -0.046 3.915 3.960 0.000 0.000 0.260 188 G C 0.831 175.511 174.900 -0.368 0.000 0.976 188 G CA 0.465 44.962 45.100 -1.003 0.000 0.655 188 G HN 2.087 nan 8.290 nan 0.000 0.533 189 G N -0.725 108.109 108.800 0.056 0.000 3.441 189 G HA2 0.629 4.589 3.960 0.000 0.000 0.263 189 G HA3 0.629 4.589 3.960 0.000 0.000 0.263 189 G C 0.297 175.116 174.900 -0.136 0.000 1.014 189 G CA 0.428 45.456 45.100 -0.121 0.000 0.833 189 G HN 0.602 nan 8.290 nan 0.000 0.514 190 L N -0.501 120.803 121.223 0.135 0.000 2.503 190 L HA 0.490 4.830 4.340 0.000 0.000 0.248 190 L C 0.525 177.540 176.870 0.241 0.000 1.126 190 L CA -1.220 53.701 54.840 0.134 0.000 0.929 190 L CB 1.357 43.503 42.059 0.144 0.000 1.544 190 L HN 0.069 nan 8.230 nan 0.000 0.404 191 S N -0.037 115.757 115.700 0.156 0.000 2.580 191 S HA 0.244 4.714 4.470 0.000 0.000 0.266 191 S C 1.009 175.684 174.600 0.126 0.000 1.354 191 S CA 0.114 58.391 58.200 0.127 0.000 1.008 191 S CB 1.222 64.469 63.200 0.078 0.000 0.898 191 S HN 0.731 nan 8.310 nan 0.000 0.555 192 A N 2.120 124.966 122.820 0.043 0.000 1.877 192 A HA 0.130 4.450 4.320 0.000 0.000 0.216 192 A C 2.480 180.077 177.584 0.021 0.000 1.186 192 A CA 1.961 53.984 52.037 -0.024 0.000 0.620 192 A CB -1.781 17.177 19.000 -0.069 0.000 0.822 192 A HN 1.416 nan 8.150 nan 0.000 0.443 193 A N -0.174 122.664 122.820 0.030 0.000 1.883 193 A HA -0.215 4.105 4.320 0.000 0.000 0.217 193 A C 1.921 179.539 177.584 0.057 0.000 1.186 193 A CA 1.797 53.854 52.037 0.033 0.000 0.624 193 A CB -0.660 18.358 19.000 0.029 0.000 0.822 193 A HN 0.646 nan 8.150 nan 0.000 0.444 194 E N -0.295 119.955 120.200 0.083 0.000 2.058 194 E HA -0.200 4.150 4.350 0.000 0.000 0.194 194 E C 1.430 178.120 176.600 0.151 0.000 0.997 194 E CA 1.295 57.762 56.400 0.111 0.000 0.801 194 E CB -0.205 29.568 29.700 0.123 0.000 0.746 194 E HN 0.541 nan 8.360 nan 0.000 0.450 195 D N -0.001 120.510 120.400 0.186 0.000 2.224 195 D HA -0.043 4.597 4.640 0.000 0.000 0.205 195 D C 1.822 178.200 176.300 0.131 0.000 0.965 195 D CA 0.819 54.955 54.000 0.226 0.000 0.852 195 D CB -0.008 40.984 40.800 0.319 0.000 0.947 195 D HN 0.134 nan 8.370 nan 0.000 0.494 196 A N 1.215 124.076 122.820 0.069 0.000 1.902 196 A HA -0.060 4.260 4.320 0.000 0.000 0.217 196 A C 2.327 179.914 177.584 0.006 0.000 1.181 196 A CA 1.958 54.003 52.037 0.012 0.000 0.623 196 A CB -0.510 18.490 19.000 -0.001 0.000 0.818 196 A HN 0.229 nan 8.150 nan 0.000 0.443 197 A N -0.232 122.607 122.820 0.032 0.000 1.898 197 A HA -0.133 4.187 4.320 0.000 0.000 0.216 197 A C 2.242 179.836 177.584 0.016 0.000 1.181 197 A CA 1.434 53.484 52.037 0.022 0.000 0.620 197 A CB -0.452 18.573 19.000 0.040 0.000 0.819 197 A HN 0.544 nan 8.150 nan 0.000 0.442 198 R N -0.446 120.101 120.500 0.078 0.000 2.080 198 R HA -0.099 4.241 4.340 0.000 0.000 0.236 198 R C 2.018 178.239 176.300 -0.133 0.000 1.137 198 R CA 1.800 57.974 56.100 0.122 0.000 0.943 198 R CB -0.586 29.932 30.300 0.363 0.000 0.846 198 R HN 0.576 nan 8.270 nan 0.000 0.431 199 I N 0.233 120.693 120.570 -0.183 0.000 2.286 199 I HA -0.264 3.906 4.170 0.000 0.000 0.248 199 I C 2.140 178.067 176.117 -0.317 0.000 1.115 199 I CA 1.327 62.359 61.300 -0.445 0.000 1.392 199 I CB -0.476 37.388 38.000 -0.228 0.000 1.065 199 I HN 0.203 nan 8.210 nan 0.000 0.418 200 T N 0.778 115.230 114.554 -0.170 0.000 2.746 200 T HA -0.159 4.191 4.350 0.000 0.000 0.267 200 T C 2.097 176.718 174.700 -0.132 0.000 1.039 200 T CA 1.428 63.455 62.100 -0.121 0.000 1.142 200 T CB -0.289 68.538 68.868 -0.067 0.000 0.866 200 T HN 0.494 nan 8.240 nan 0.000 0.444 201 A N 1.739 124.479 122.820 -0.134 0.000 1.851 201 A HA 0.023 4.343 4.320 0.000 0.000 0.216 201 A C 2.694 180.174 177.584 -0.172 0.000 1.195 201 A CA 2.165 54.131 52.037 -0.119 0.000 0.622 201 A CB -1.376 17.576 19.000 -0.079 0.000 0.831 201 A HN 0.515 nan 8.150 nan 0.000 0.444 202 A N -1.011 121.637 122.820 -0.287 0.000 1.927 202 A HA -0.245 4.075 4.320 0.000 0.000 0.220 202 A C 2.293 179.759 177.584 -0.196 0.000 1.185 202 A CA 1.901 53.753 52.037 -0.309 0.000 0.639 202 A CB -0.531 18.102 19.000 -0.612 0.000 0.820 202 A HN 0.419 nan 8.150 nan 0.000 0.451 203 R N -0.503 119.893 120.500 -0.172 0.000 2.115 203 R HA -0.057 4.283 4.340 0.000 0.000 0.226 203 R C 1.981 178.236 176.300 -0.074 0.000 1.100 203 R CA 1.492 57.536 56.100 -0.094 0.000 0.980 203 R CB -0.360 29.887 30.300 -0.087 0.000 0.875 203 R HN 0.765 nan 8.270 nan 0.000 0.445 204 E N -0.267 119.883 120.200 -0.083 0.000 2.046 204 E HA -0.088 4.262 4.350 0.000 0.000 0.190 204 E C 1.861 178.433 176.600 -0.046 0.000 0.982 204 E CA 1.135 57.502 56.400 -0.055 0.000 0.800 204 E CB -0.028 29.641 29.700 -0.051 0.000 0.756 204 E HN 0.275 nan 8.360 nan 0.000 0.449 205 A N 0.962 123.736 122.820 -0.076 0.000 1.968 205 A HA 0.046 4.366 4.320 0.000 0.000 0.217 205 A C 2.214 179.788 177.584 -0.017 0.000 1.169 205 A CA 1.374 53.383 52.037 -0.047 0.000 0.638 205 A CB -0.223 18.640 19.000 -0.229 0.000 0.812 205 A HN 0.265 nan 8.150 nan 0.000 0.446 206 A N -1.543 121.188 122.820 -0.147 0.000 2.081 206 A HA 0.472 4.792 4.320 0.000 0.000 0.214 206 A C 1.581 179.077 177.584 -0.145 0.000 1.158 206 A CA 1.371 53.241 52.037 -0.278 0.000 0.724 206 A CB -0.838 17.843 19.000 -0.530 0.000 0.826 206 A HN 2.039 nan 8.150 nan 0.000 0.463 207 G N -0.674 108.090 108.800 -0.060 0.000 2.660 207 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 207 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 207 G C 0.010 174.920 174.900 0.016 0.000 1.345 207 G CA 0.184 45.272 45.100 -0.020 0.000 0.877 207 G HN 0.119 nan 8.290 nan 0.000 0.549 208 D N 0.721 121.137 120.400 0.027 0.000 2.144 208 D HA 0.038 4.678 4.640 0.000 0.000 0.207 208 D C 1.578 177.923 176.300 0.074 0.000 0.970 208 D CA 1.381 55.405 54.000 0.041 0.000 0.853 208 D CB -0.294 40.519 40.800 0.021 0.000 1.007 208 D HN 0.646 nan 8.370 nan 0.000 0.469 209 D N 0.518 120.965 120.400 0.078 0.000 2.745 209 D HA -0.034 4.606 4.640 0.000 0.000 0.229 209 D C -0.636 175.778 176.300 0.190 0.000 1.088 209 D CA -0.160 53.895 54.000 0.092 0.000 1.054 209 D CB -0.930 39.910 40.800 0.066 0.000 1.132 209 D HN -0.026 nan 8.370 nan 0.000 0.464 210 F N 0.788 120.721 119.950 -0.029 0.000 2.588 210 F HA 0.379 4.907 4.527 0.000 0.000 0.318 210 F C -0.763 174.997 175.800 -0.067 0.000 1.155 210 F CA -1.354 56.624 58.000 -0.035 0.000 0.967 210 F CB 1.389 40.376 39.000 -0.022 0.000 1.236 210 F HN -0.057 nan 8.300 nan 0.000 0.455 211 I N 6.793 127.052 120.570 -0.518 0.000 2.533 211 I HA 0.210 4.380 4.170 0.000 0.000 0.284 211 I C -0.371 175.457 176.117 -0.483 0.000 1.109 211 I CA 0.251 61.287 61.300 -0.440 0.000 1.412 211 I CB 0.414 38.143 38.000 -0.452 0.000 1.396 211 I HN 0.383 nan 8.210 nan 0.000 0.543 212 I N 6.567 126.961 120.570 -0.294 0.000 2.439 212 I HA 0.307 4.477 4.170 0.000 0.000 0.283 212 I C -0.618 175.330 176.117 -0.282 0.000 1.023 212 I CA -0.296 60.860 61.300 -0.239 0.000 1.100 212 I CB 1.500 39.430 38.000 -0.116 0.000 1.238 212 I HN 0.557 nan 8.210 nan 0.000 0.445 213 C N 6.621 125.711 119.300 -0.350 0.000 2.454 213 C HA 0.699 5.159 4.460 0.000 0.000 0.336 213 C C 0.215 175.109 174.990 -0.161 0.000 1.189 213 C CA -0.638 58.129 59.018 -0.417 0.000 1.877 213 C CB 1.511 28.747 27.740 -0.841 0.000 2.348 213 C HN 0.681 nan 8.230 nan 0.000 0.508 214 I N -0.205 120.338 120.570 -0.045 0.000 2.846 214 I HA 0.821 4.991 4.170 0.000 0.000 0.307 214 I C -1.287 174.949 176.117 0.198 0.000 1.053 214 I CA -0.187 61.143 61.300 0.051 0.000 1.050 214 I CB 2.048 40.000 38.000 -0.080 0.000 1.239 214 I HN 0.449 nan 8.210 nan 0.000 0.439 215 D N 2.893 123.403 120.400 0.183 0.000 2.936 215 D HA 0.636 5.276 4.640 0.000 0.000 0.238 215 D C -0.170 176.260 176.300 0.218 0.000 1.248 215 D CA -0.428 53.722 54.000 0.250 0.000 0.903 215 D CB 2.447 43.347 40.800 0.167 0.000 1.544 215 D HN 0.740 nan 8.370 nan 0.000 0.543 216 A N 3.335 126.327 122.820 0.287 0.000 2.288 216 A HA 0.195 4.515 4.320 0.000 0.000 0.216 216 A C 0.600 178.213 177.584 0.049 0.000 1.199 216 A CA -0.037 52.080 52.037 0.134 0.000 0.891 216 A CB -0.181 18.944 19.000 0.209 0.000 0.923 216 A HN 0.656 nan 8.150 nan 0.000 0.500 217 N N 0.583 119.345 118.700 0.104 0.000 2.738 217 N HA -0.208 4.533 4.740 0.000 0.000 0.249 217 N C -0.712 174.837 175.510 0.066 0.000 1.047 217 N CA 1.231 54.336 53.050 0.093 0.000 0.707 217 N CB -1.871 36.675 38.487 0.098 0.000 0.937 217 N HN 0.786 nan 8.380 nan 0.000 0.545 218 Q N -3.052 116.781 119.800 0.055 0.000 2.451 218 Q HA -0.228 4.112 4.340 0.000 0.000 0.305 218 Q C 1.033 177.059 176.000 0.044 0.000 1.345 218 Q CA 0.991 56.825 55.803 0.052 0.000 0.854 218 Q CB -1.878 26.922 28.738 0.104 0.000 1.162 218 Q HN 0.682 nan 8.270 nan 0.000 0.440 219 G N -1.270 107.508 108.800 -0.037 0.000 3.192 219 G HA2 0.244 4.204 3.960 0.000 0.000 0.239 219 G HA3 0.244 4.204 3.960 0.000 0.000 0.239 219 G C -0.294 174.555 174.900 -0.085 0.000 1.084 219 G CA -0.020 45.028 45.100 -0.086 0.000 0.784 219 G HN 0.198 nan 8.290 nan 0.000 0.540 220 Y N -0.116 120.238 120.300 0.090 0.000 2.496 220 Y HA 0.682 5.232 4.550 0.000 0.000 0.331 220 Y C 0.115 176.033 175.900 0.030 0.000 1.140 220 Y CA -1.627 56.521 58.100 0.080 0.000 1.166 220 Y CB 1.565 40.097 38.460 0.120 0.000 1.249 220 Y HN -0.261 nan 8.280 nan 0.000 0.479 221 K N 2.832 123.375 120.400 0.238 0.000 2.183 221 K HA 0.353 4.673 4.320 0.000 0.000 0.274 221 K C -1.993 174.650 176.600 0.071 0.000 1.009 221 K CA -2.342 54.011 56.287 0.111 0.000 0.888 221 K CB 1.023 33.581 32.500 0.097 0.000 1.078 221 K HN 0.167 nan 8.250 nan 0.000 0.459 222 P HA -0.372 nan 4.420 nan 0.000 0.226 222 P C 0.505 177.802 177.300 -0.004 0.000 1.154 222 P CA 2.158 65.252 63.100 -0.010 0.000 0.918 222 P CB 0.181 31.867 31.700 -0.022 0.000 0.790 223 A N -1.201 121.622 122.820 0.006 0.000 1.902 223 A HA -0.183 4.137 4.320 0.000 0.000 0.217 223 A C 2.326 179.901 177.584 -0.016 0.000 1.181 223 A CA 2.174 54.212 52.037 0.002 0.000 0.623 223 A CB -1.628 17.378 19.000 0.010 0.000 0.818 223 A HN 0.095 nan 8.150 nan 0.000 0.443 224 V N -0.282 119.618 119.914 -0.023 0.000 2.515 224 V HA -0.185 3.935 4.120 0.000 0.000 0.250 224 V C 2.971 178.930 176.094 -0.225 0.000 1.058 224 V CA 1.724 63.964 62.300 -0.100 0.000 1.064 224 V CB -1.172 30.613 31.823 -0.064 0.000 0.675 224 V HN 0.610 nan 8.190 nan 0.000 0.461 225 A N -0.044 122.683 122.820 -0.155 0.000 1.930 225 A HA -0.110 4.210 4.320 0.000 0.000 0.217 225 A C 2.373 179.999 177.584 0.070 0.000 1.175 225 A CA 1.850 53.855 52.037 -0.052 0.000 0.627 225 A CB -0.527 18.468 19.000 -0.009 0.000 0.815 225 A HN 0.339 nan 8.150 nan 0.000 0.443 226 V N 0.577 120.501 119.914 0.017 0.000 2.270 226 V HA -0.242 3.878 4.120 0.000 0.000 0.245 226 V C 2.417 178.525 176.094 0.024 0.000 1.043 226 V CA 2.329 64.650 62.300 0.035 0.000 1.014 226 V CB -0.847 30.986 31.823 0.017 0.000 0.645 226 V HN 0.645 nan 8.190 nan 0.000 0.447 227 D N 0.113 120.507 120.400 -0.010 0.000 2.116 227 D HA -0.213 4.427 4.640 0.000 0.000 0.193 227 D C 1.969 178.253 176.300 -0.028 0.000 0.998 227 D CA 1.707 55.695 54.000 -0.019 0.000 0.836 227 D CB -0.209 40.572 40.800 -0.033 0.000 0.951 227 D HN 0.309 nan 8.370 nan 0.000 0.449 228 L N 0.062 121.250 121.223 -0.059 0.000 2.027 228 L HA -0.063 4.278 4.340 0.000 0.000 0.206 228 L C 2.415 179.261 176.870 -0.040 0.000 1.074 228 L CA 2.028 56.821 54.840 -0.077 0.000 0.745 228 L CB -1.173 40.783 42.059 -0.172 0.000 0.898 228 L HN 0.012 nan 8.230 nan 0.000 0.433 229 S N -0.614 115.109 115.700 0.039 0.000 2.387 229 S HA -0.231 4.239 4.470 0.000 0.000 0.230 229 S C 2.157 176.778 174.600 0.035 0.000 1.035 229 S CA 1.584 59.829 58.200 0.075 0.000 1.014 229 S CB -0.240 63.074 63.200 0.190 0.000 0.836 229 S HN 0.561 nan 8.310 nan 0.000 0.466 230 R N 0.124 120.640 120.500 0.027 0.000 2.090 230 R HA 0.129 4.469 4.340 0.000 0.000 0.228 230 R C 2.659 178.960 176.300 0.002 0.000 1.110 230 R CA 1.015 57.126 56.100 0.018 0.000 0.973 230 R CB -0.287 30.023 30.300 0.017 0.000 0.869 230 R HN 0.365 nan 8.270 nan 0.000 0.440 231 R N 1.077 121.572 120.500 -0.009 0.000 2.152 231 R HA -0.062 4.278 4.340 0.000 0.000 0.232 231 R C 2.121 178.406 176.300 -0.024 0.000 1.117 231 R CA 1.288 57.379 56.100 -0.016 0.000 0.981 231 R CB -0.213 30.075 30.300 -0.021 0.000 0.870 231 R HN 0.383 nan 8.270 nan 0.000 0.451 232 I N -3.844 116.705 120.570 -0.034 0.000 3.956 232 I HA 0.328 4.498 4.170 0.000 0.000 0.333 232 I C 1.715 177.815 176.117 -0.029 0.000 1.302 232 I CA 0.071 61.344 61.300 -0.045 0.000 1.122 232 I CB 0.305 38.257 38.000 -0.080 0.000 1.013 232 I HN -0.148 nan 8.210 nan 0.000 0.405 233 A N 1.756 124.570 122.820 -0.010 0.000 2.042 233 A HA -0.233 4.087 4.320 0.000 0.000 0.222 233 A C 1.665 179.248 177.584 -0.001 0.000 1.167 233 A CA 2.257 54.296 52.037 0.003 0.000 0.649 233 A CB -0.558 18.449 19.000 0.012 0.000 0.809 233 A HN 0.559 nan 8.150 nan 0.000 0.457 234 D N -0.796 119.598 120.400 -0.009 0.000 2.339 234 D HA 0.144 4.784 4.640 0.000 0.000 0.217 234 D C 1.227 177.516 176.300 -0.017 0.000 1.050 234 D CA 0.209 54.203 54.000 -0.010 0.000 0.856 234 D CB 0.098 40.893 40.800 -0.010 0.000 0.922 234 D HN 0.485 nan 8.370 nan 0.000 0.518 235 L N 0.205 121.411 121.223 -0.027 0.000 2.591 235 L HA 0.079 4.419 4.340 0.000 0.000 0.228 235 L C 0.299 177.149 176.870 -0.035 0.000 1.133 235 L CA -0.206 54.610 54.840 -0.039 0.000 0.880 235 L CB -0.604 41.417 42.059 -0.063 0.000 1.033 235 L HN -0.078 nan 8.230 nan 0.000 0.450 236 N N 1.367 120.054 118.700 -0.022 0.000 2.714 236 N HA -0.199 4.541 4.740 0.000 0.000 0.253 236 N C -0.440 175.051 175.510 -0.032 0.000 1.024 236 N CA 0.216 53.256 53.050 -0.016 0.000 0.726 236 N CB -0.697 37.783 38.487 -0.012 0.000 0.908 236 N HN 0.089 nan 8.380 nan 0.000 0.542 237 I N 0.836 121.385 120.570 -0.034 0.000 2.441 237 I HA 0.110 4.280 4.170 0.000 0.000 0.287 237 I C 1.864 177.965 176.117 -0.027 0.000 1.049 237 I CA -0.058 61.209 61.300 -0.056 0.000 1.381 237 I CB 1.295 39.259 38.000 -0.060 0.000 1.409 237 I HN 0.335 nan 8.210 nan 0.000 0.523 238 R N 6.680 127.124 120.500 -0.094 0.000 2.070 238 R HA -0.112 4.228 4.340 0.000 0.000 0.233 238 R C -0.601 175.797 176.300 0.164 0.000 1.137 238 R CA 1.644 57.706 56.100 -0.064 0.000 0.945 238 R CB 0.081 30.187 30.300 -0.324 0.000 0.845 238 R HN 0.753 nan 8.270 nan 0.000 0.430 239 W N -3.224 118.095 121.300 0.033 0.000 3.153 239 W HA 0.326 4.986 4.660 0.000 0.000 0.316 239 W C -1.867 174.746 176.519 0.157 0.000 1.255 239 W CA -1.972 55.424 57.345 0.085 0.000 1.192 239 W CB -0.006 29.496 29.460 0.070 0.000 1.400 239 W HN -0.118 nan 8.180 nan 0.000 0.568 240 F N 3.309 123.501 119.950 0.402 0.000 2.308 240 F HA 0.369 4.896 4.527 0.000 0.000 0.370 240 F C 0.364 176.331 175.800 0.280 0.000 1.100 240 F CA -0.847 57.323 58.000 0.283 0.000 1.108 240 F CB 0.693 39.794 39.000 0.168 0.000 1.293 240 F HN 0.606 nan 8.300 nan 0.000 0.478 241 E N 5.415 126.042 120.200 0.712 0.000 2.316 241 E HA 0.033 4.384 4.350 0.000 0.000 0.275 241 E C -0.189 176.548 176.600 0.228 0.000 1.029 241 E CA -0.197 56.437 56.400 0.390 0.000 0.871 241 E CB 0.589 30.559 29.700 0.451 0.000 1.022 241 E HN 0.635 nan 8.360 nan 0.000 0.418 242 E N 3.649 123.881 120.200 0.053 0.000 2.023 242 E HA -0.205 4.145 4.350 0.000 0.000 0.164 242 E C -1.828 174.736 176.600 -0.061 0.000 1.456 242 E CA 0.053 56.444 56.400 -0.016 0.000 0.617 242 E CB -0.449 29.276 29.700 0.042 0.000 1.042 242 E HN 0.555 nan 8.360 nan 0.000 0.301 243 P HA -0.123 nan 4.420 nan 0.000 0.216 243 P C 0.962 178.215 177.300 -0.079 0.000 1.153 243 P CA 1.390 64.226 63.100 -0.441 0.000 0.844 243 P CB 0.074 31.017 31.700 -1.261 0.000 0.787 244 V N -3.101 116.743 119.914 -0.116 0.000 3.211 244 V HA 0.412 4.532 4.120 0.000 0.000 0.319 244 V C 0.465 176.519 176.094 -0.067 0.000 1.096 244 V CA -1.286 60.977 62.300 -0.062 0.000 1.029 244 V CB 0.473 32.222 31.823 -0.122 0.000 1.137 244 V HN -0.088 nan 8.190 nan 0.000 0.453 245 E N 1.488 121.623 120.200 -0.108 0.000 2.447 245 E HA -0.038 4.312 4.350 0.000 0.000 0.259 245 E C 0.880 177.326 176.600 -0.256 0.000 1.196 245 E CA 0.751 57.061 56.400 -0.150 0.000 0.995 245 E CB 0.399 29.948 29.700 -0.251 0.000 0.974 245 E HN 0.924 nan 8.360 nan 0.000 0.465 246 W N 2.233 123.412 121.300 -0.202 0.000 2.441 246 W HA -0.176 4.484 4.660 0.000 0.000 0.302 246 W C 1.698 178.106 176.519 -0.184 0.000 1.191 246 W CA 1.342 58.592 57.345 -0.158 0.000 1.327 246 W CB -1.128 28.302 29.460 -0.049 0.000 1.128 246 W HN 0.798 nan 8.180 nan 0.000 0.522 247 H N 1.550 119.889 119.070 -1.218 0.000 2.292 247 H HA -0.237 4.319 4.556 0.000 0.000 0.292 247 H C 0.990 176.092 175.328 -0.375 0.000 1.100 247 H CA 2.138 57.568 56.048 -1.030 0.000 1.238 247 H CB -1.203 27.868 29.762 -1.151 0.000 1.355 247 H HN 0.215 nan 8.280 nan 0.000 0.484 248 N N 0.466 118.899 118.700 -0.444 0.000 2.598 248 N HA 0.023 4.763 4.740 0.000 0.000 0.309 248 N C 0.270 175.645 175.510 -0.224 0.000 1.645 248 N CA 0.174 53.102 53.050 -0.203 0.000 0.936 248 N CB 0.176 38.614 38.487 -0.082 0.000 1.323 248 N HN 0.471 nan 8.380 nan 0.000 0.497 249 D N 0.248 120.523 120.400 -0.209 0.000 2.117 249 D HA -0.222 4.418 4.640 0.000 0.000 0.197 249 D C 1.268 177.483 176.300 -0.141 0.000 0.987 249 D CA 1.350 55.251 54.000 -0.166 0.000 0.829 249 D CB 0.102 40.837 40.800 -0.108 0.000 0.961 249 D HN 0.121 nan 8.370 nan 0.000 0.460 250 K N 0.859 121.188 120.400 -0.119 0.000 1.987 250 K HA -0.146 4.174 4.320 0.000 0.000 0.216 250 K C 2.483 179.010 176.600 -0.122 0.000 1.051 250 K CA 1.350 57.566 56.287 -0.120 0.000 0.942 250 K CB -0.575 31.866 32.500 -0.099 0.000 0.722 250 K HN 0.295 nan 8.250 nan 0.000 0.444 251 R N 0.950 121.391 120.500 -0.100 0.000 2.075 251 R HA 0.010 4.350 4.340 0.000 0.000 0.232 251 R C 1.571 177.813 176.300 -0.095 0.000 1.126 251 R CA 0.522 56.572 56.100 -0.083 0.000 0.963 251 R CB -0.212 30.055 30.300 -0.055 0.000 0.858 251 R HN 0.084 nan 8.270 nan 0.000 0.435 255 D N 1.055 121.359 120.400 -0.160 0.000 2.144 255 D HA -0.044 4.596 4.640 0.000 0.000 0.200 255 D C 1.782 178.043 176.300 -0.066 0.000 0.978 255 D CA 1.554 55.522 54.000 -0.054 0.000 0.833 255 D CB 0.185 40.974 40.800 -0.019 0.000 0.961 255 D HN 0.123 nan 8.370 nan 0.000 0.470 256 V N 1.116 120.961 119.914 -0.115 0.000 2.343 256 V HA -0.224 3.896 4.120 0.000 0.000 0.247 256 V C 2.583 178.628 176.094 -0.081 0.000 1.051 256 V CA 1.517 63.761 62.300 -0.093 0.000 1.036 256 V CB -0.440 31.283 31.823 -0.167 0.000 0.654 256 V HN 0.124 nan 8.190 nan 0.000 0.451 257 R N -1.033 119.353 120.500 -0.190 0.000 2.081 257 R HA -0.183 4.157 4.340 0.000 0.000 0.235 257 R C 2.215 178.456 176.300 -0.097 0.000 1.131 257 R CA 1.978 57.950 56.100 -0.213 0.000 0.960 257 R CB -0.162 29.875 30.300 -0.437 0.000 0.856 257 R HN 0.558 nan 8.270 nan 0.000 0.436 258 Y N -0.441 119.858 120.300 -0.002 0.000 2.503 258 Y HA 0.153 4.703 4.550 0.000 0.000 0.278 258 Y C 1.777 177.681 175.900 0.007 0.000 1.111 258 Y CA 0.274 58.375 58.100 0.002 0.000 1.270 258 Y CB 0.097 38.553 38.460 -0.006 0.000 1.063 258 Y HN 0.097 nan 8.280 nan 0.000 0.548 259 Q N -0.402 119.482 119.800 0.141 0.000 2.408 259 Q HA 0.195 4.535 4.340 0.000 0.000 0.205 259 Q C 1.289 177.332 176.000 0.072 0.000 0.919 259 Q CA 0.354 56.211 55.803 0.090 0.000 0.932 259 Q CB 0.427 29.201 28.738 0.061 0.000 1.058 259 Q HN 0.378 nan 8.270 nan 0.000 0.517 260 G N -0.429 108.416 108.800 0.075 0.000 2.583 260 G HA2 0.242 4.202 3.960 0.000 0.000 0.280 260 G HA3 0.242 4.202 3.960 0.000 0.000 0.280 260 G C 0.266 175.217 174.900 0.085 0.000 1.376 260 G CA -0.375 44.774 45.100 0.081 0.000 1.043 260 G HN 0.049 nan 8.290 nan 0.000 0.538 261 S N -1.502 114.251 115.700 0.088 0.000 2.559 261 S HA 0.238 4.708 4.470 0.000 0.000 0.226 261 S C 0.360 175.013 174.600 0.089 0.000 1.030 261 S CA 0.174 58.420 58.200 0.076 0.000 0.956 261 S CB 0.596 63.829 63.200 0.054 0.000 0.900 261 S HN 0.875 nan 8.310 nan 0.000 0.510 262 V N 2.165 122.152 119.914 0.121 0.000 2.769 262 V HA 0.668 4.788 4.120 0.000 0.000 0.312 262 V C -2.950 173.243 176.094 0.165 0.000 1.061 262 V CA -2.556 59.829 62.300 0.142 0.000 0.931 262 V CB 1.851 33.764 31.823 0.149 0.000 1.010 262 V HN -0.066 nan 8.190 nan 0.000 0.433 263 P HA 0.179 nan 4.420 nan 0.000 0.269 263 P C -0.664 176.728 177.300 0.154 0.000 1.217 263 P CA 0.119 63.297 63.100 0.131 0.000 0.783 263 P CB 0.864 32.648 31.700 0.139 0.000 0.898 264 V N 1.505 121.437 119.914 0.030 0.000 2.581 264 V HA 0.371 4.491 4.120 0.000 0.000 0.303 264 V C 0.293 176.296 176.094 -0.153 0.000 1.041 264 V CA -0.453 61.834 62.300 -0.023 0.000 0.907 264 V CB 1.930 33.683 31.823 -0.116 0.000 0.994 264 V HN 0.835 nan 8.190 nan 0.000 0.442 265 C N 4.286 123.467 119.300 -0.198 0.000 2.441 265 C HA 0.988 5.448 4.460 0.000 0.000 0.318 265 C C 0.053 174.923 174.990 -0.201 0.000 1.222 265 C CA 0.344 59.135 59.018 -0.379 0.000 1.474 265 C CB 0.096 27.286 27.740 -0.916 0.000 2.125 265 C HN 1.313 nan 8.230 nan 0.000 0.479 266 A N 3.316 126.022 122.820 -0.189 0.000 2.564 266 A HA 0.911 5.231 4.320 0.000 0.000 0.291 266 A C 0.299 177.825 177.584 -0.097 0.000 1.102 266 A CA 0.211 52.182 52.037 -0.110 0.000 0.660 266 A CB 0.460 19.390 19.000 -0.116 0.000 1.283 266 A HN 2.422 nan 8.150 nan 0.000 0.430 267 G N -1.096 107.676 108.800 -0.047 0.000 2.797 267 G HA2 -0.158 3.803 3.960 0.000 0.000 0.195 267 G HA3 -0.158 3.803 3.960 0.000 0.000 0.195 267 G C 1.020 175.987 174.900 0.111 0.000 1.026 267 G CA 1.095 46.198 45.100 0.004 0.000 0.759 267 G HN 1.497 nan 8.290 nan 0.000 0.475 268 Q N 0.381 120.228 119.800 0.079 0.000 2.181 268 Q HA -0.006 4.334 4.340 0.000 0.000 0.205 268 Q C 1.757 177.811 176.000 0.090 0.000 0.980 268 Q CA 2.135 57.993 55.803 0.092 0.000 0.862 268 Q CB -0.645 28.078 28.738 -0.025 0.000 0.905 268 Q HN 0.379 nan 8.270 nan 0.000 0.429 269 T N 0.728 115.281 114.554 -0.003 0.000 3.148 269 T HA 0.063 4.413 4.350 0.000 0.000 0.253 269 T C -0.067 174.424 174.700 -0.348 0.000 1.134 269 T CA 0.137 62.152 62.100 -0.141 0.000 1.051 269 T CB 0.084 68.892 68.868 -0.101 0.000 0.959 269 T HN 0.271 nan 8.240 nan 0.000 0.525 270 E N 0.749 120.835 120.200 -0.191 0.000 2.319 270 E HA 0.296 4.646 4.350 0.000 0.000 0.268 270 E C 0.138 176.672 176.600 -0.110 0.000 1.050 270 E CA -0.545 55.719 56.400 -0.227 0.000 0.878 270 E CB 0.675 30.338 29.700 -0.062 0.000 1.066 270 E HN 0.131 nan 8.360 nan 0.000 0.406 271 F N -0.013 119.955 119.950 0.029 0.000 2.387 271 F HA -0.018 4.509 4.527 0.000 0.000 0.294 271 F C 1.506 177.439 175.800 0.223 0.000 1.093 271 F CA 0.131 58.152 58.000 0.034 0.000 1.420 271 F CB -0.077 38.911 39.000 -0.020 0.000 1.086 271 F HN 0.259 nan 8.300 nan 0.000 0.531 272 S N -1.195 114.733 115.700 0.380 0.000 2.704 272 S HA 0.743 5.213 4.470 0.000 0.000 0.296 272 S C 0.855 175.430 174.600 -0.042 0.000 1.138 272 S CA -0.315 58.065 58.200 0.299 0.000 0.875 272 S CB 1.458 64.816 63.200 0.263 0.000 1.151 272 S HN 0.049 nan 8.310 nan 0.000 0.500 273 A N 1.203 123.931 122.820 -0.152 0.000 1.972 273 A HA 0.050 4.370 4.320 0.000 0.000 0.219 273 A C 2.128 179.560 177.584 -0.252 0.000 1.169 273 A CA 1.920 53.712 52.037 -0.408 0.000 0.635 273 A CB -1.478 17.353 19.000 -0.281 0.000 0.810 273 A HN 0.800 nan 8.150 nan 0.000 0.446 274 S N -0.342 115.297 115.700 -0.101 0.000 2.382 274 S HA -0.066 4.405 4.470 0.000 0.000 0.228 274 S C 2.064 176.615 174.600 -0.083 0.000 1.027 274 S CA 1.097 59.262 58.200 -0.059 0.000 0.991 274 S CB -0.588 62.622 63.200 0.017 0.000 0.823 274 S HN 0.768 nan 8.310 nan 0.000 0.469 275 G N 0.514 109.268 108.800 -0.077 0.000 2.418 275 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 275 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 275 G C 1.551 176.352 174.900 -0.166 0.000 1.158 275 G CA 1.160 46.203 45.100 -0.094 0.000 0.771 275 G HN 0.580 nan 8.290 nan 0.000 0.545 276 C N 0.878 120.025 119.300 -0.255 0.000 2.440 276 C HA 0.026 4.486 4.460 0.000 0.000 0.278 276 C C 2.980 177.793 174.990 -0.296 0.000 1.295 276 C CA 0.995 59.826 59.018 -0.311 0.000 1.738 276 C CB -0.745 26.699 27.740 -0.494 0.000 1.987 276 C HN 0.713 nan 8.230 nan 0.000 0.492 277 R N 1.839 122.187 120.500 -0.252 0.000 2.092 277 R HA -0.053 4.287 4.340 0.000 0.000 0.231 277 R C 1.349 177.506 176.300 -0.238 0.000 1.119 277 R CA 2.143 58.105 56.100 -0.230 0.000 0.970 277 R CB -0.967 29.285 30.300 -0.081 0.000 0.864 277 R HN 0.287 nan 8.270 nan 0.000 0.440 278 D N 0.654 120.957 120.400 -0.163 0.000 2.133 278 D HA -0.101 4.539 4.640 0.000 0.000 0.195 278 D C 0.747 176.941 176.300 -0.176 0.000 0.997 278 D CA 0.869 54.791 54.000 -0.130 0.000 0.840 278 D CB -0.336 40.409 40.800 -0.092 0.000 0.947 278 D HN 0.096 nan 8.370 nan 0.000 0.452 282 T N -0.412 114.072 114.554 -0.118 0.000 2.942 282 T HA 0.261 4.612 4.350 0.000 0.000 0.265 282 T C 1.346 176.017 174.700 -0.049 0.000 1.062 282 T CA 1.273 63.330 62.100 -0.071 0.000 1.139 282 T CB -0.075 68.735 68.868 -0.098 0.000 0.883 282 T HN 0.583 nan 8.240 nan 0.000 0.468 283 G N 0.576 109.317 108.800 -0.098 0.000 2.165 283 G HA2 -0.084 3.876 3.960 0.000 0.000 0.226 283 G HA3 -0.084 3.876 3.960 0.000 0.000 0.226 283 G C 0.747 175.526 174.900 -0.202 0.000 1.035 283 G CA 0.282 45.345 45.100 -0.062 0.000 0.744 283 G HN 0.640 nan 8.290 nan 0.000 0.501 284 A N -0.650 122.043 122.820 -0.212 0.000 1.935 284 A HA 0.637 4.957 4.320 0.000 0.000 0.214 284 A C 1.365 178.807 177.584 -0.237 0.000 1.178 284 A CA 1.505 53.398 52.037 -0.240 0.000 0.640 284 A CB -0.104 18.776 19.000 -0.200 0.000 0.825 284 A HN 1.612 nan 8.150 nan 0.000 0.447 285 I N -5.435 115.006 120.570 -0.215 0.000 2.797 285 I HA 0.529 4.699 4.170 0.000 0.000 0.307 285 I C -0.540 175.480 176.117 -0.162 0.000 1.033 285 I CA -0.788 60.393 61.300 -0.198 0.000 1.071 285 I CB 1.815 39.687 38.000 -0.214 0.000 1.255 285 I HN -0.132 nan 8.210 nan 0.000 0.445 286 D N 2.320 122.631 120.400 -0.148 0.000 2.422 286 D HA 0.204 4.844 4.640 0.000 0.000 0.218 286 D C -0.003 176.216 176.300 -0.135 0.000 1.047 286 D CA 1.068 55.011 54.000 -0.095 0.000 0.885 286 D CB 1.583 42.357 40.800 -0.043 0.000 1.035 286 D HN 0.311 nan 8.370 nan 0.000 0.502 287 V N 1.196 120.965 119.914 -0.241 0.000 2.623 287 V HA 0.201 4.322 4.120 0.000 0.000 0.304 287 V C -0.498 175.401 176.094 -0.326 0.000 1.054 287 V CA -1.043 61.062 62.300 -0.326 0.000 0.882 287 V CB 2.491 33.935 31.823 -0.632 0.000 1.002 287 V HN 0.127 nan 8.190 nan 0.000 0.424 288 C N 5.973 125.132 119.300 -0.235 0.000 2.255 288 C HA 0.489 4.949 4.460 0.000 0.000 0.326 288 C C 1.044 175.966 174.990 -0.113 0.000 1.258 288 C CA -0.527 58.376 59.018 -0.191 0.000 1.676 288 C CB -0.207 27.409 27.740 -0.206 0.000 2.314 288 C HN 0.976 nan 8.230 nan 0.000 0.509 289 N N 4.630 123.293 118.700 -0.062 0.000 2.380 289 N HA 0.041 4.781 4.740 0.000 0.000 0.255 289 N C -0.252 175.342 175.510 0.140 0.000 1.158 289 N CA -0.573 52.511 53.050 0.056 0.000 0.878 289 N CB -0.327 38.188 38.487 0.047 0.000 1.138 289 N HN 0.639 nan 8.380 nan 0.000 0.509 290 F N 2.312 122.232 119.950 -0.049 0.000 2.579 290 F HA -0.069 4.458 4.527 0.000 0.000 0.397 290 F C 0.439 176.240 175.800 0.002 0.000 1.027 290 F CA 0.021 58.002 58.000 -0.032 0.000 1.217 290 F CB 0.362 39.270 39.000 -0.154 0.000 0.986 290 F HN 0.107 nan 8.300 nan 0.000 0.551 291 D N 4.577 124.792 120.400 -0.308 0.000 2.380 291 D HA 0.076 4.716 4.640 0.000 0.000 0.230 291 D C 0.999 177.097 176.300 -0.336 0.000 1.154 291 D CA 0.238 54.039 54.000 -0.332 0.000 0.859 291 D CB 1.441 42.274 40.800 0.055 0.000 1.045 291 D HN 0.622 nan 8.370 nan 0.000 0.495 292 S N 2.653 118.264 115.700 -0.148 0.000 2.365 292 S HA -0.193 4.277 4.470 0.000 0.000 0.225 292 S C 1.782 176.438 174.600 0.093 0.000 1.039 292 S CA 1.840 60.074 58.200 0.057 0.000 1.033 292 S CB 0.025 63.339 63.200 0.190 0.000 0.887 292 S HN 0.497 nan 8.310 nan 0.000 0.447 293 S N -0.570 115.221 115.700 0.151 0.000 2.419 293 S HA -0.060 4.410 4.470 0.000 0.000 0.233 293 S C 1.092 175.839 174.600 0.245 0.000 1.016 293 S CA 0.969 59.269 58.200 0.166 0.000 0.974 293 S CB -0.345 62.935 63.200 0.133 0.000 0.786 293 S HN 0.791 nan 8.310 nan 0.000 0.492 294 W N 2.028 123.323 121.300 -0.009 0.000 3.077 294 W HA 0.354 5.015 4.660 0.000 0.000 0.266 294 W C 0.312 176.833 176.519 0.004 0.000 1.300 294 W CA -0.511 56.834 57.345 0.000 0.000 1.586 294 W CB -0.075 29.377 29.460 -0.015 0.000 1.103 294 W HN 0.038 nan 8.180 nan 0.000 0.652 295 S N -0.442 115.304 115.700 0.077 0.000 2.617 295 S HA 0.456 4.926 4.470 0.000 0.000 0.237 295 S C 0.776 175.519 174.600 0.239 0.000 1.142 295 S CA 0.114 58.350 58.200 0.060 0.000 1.167 295 S CB 0.403 63.511 63.200 -0.152 0.000 1.068 295 S HN 0.261 nan 8.310 nan 0.000 0.470 296 G N 0.861 109.831 108.800 0.284 0.000 2.194 296 G HA2 0.163 4.123 3.960 0.000 0.000 0.236 296 G HA3 0.163 4.123 3.960 0.000 0.000 0.236 296 G C 0.652 175.874 174.900 0.537 0.000 0.987 296 G CA -0.086 45.307 45.100 0.488 0.000 0.635 296 G HN 1.637 nan 8.290 nan 0.000 0.520 297 G N -0.800 108.199 108.800 0.331 0.000 2.757 297 G HA2 0.186 4.147 3.960 0.000 0.000 0.638 297 G HA3 0.186 4.147 3.960 0.000 0.000 0.638 297 G C -0.956 174.071 174.900 0.211 0.000 1.344 297 G CA 0.202 45.472 45.100 0.283 0.000 0.855 297 G HN 0.589 nan 8.290 nan 0.000 0.537 298 P HA -0.126 nan 4.420 nan 0.000 0.216 298 P C 2.149 179.353 177.300 -0.160 0.000 1.154 298 P CA 2.779 65.741 63.100 -0.229 0.000 0.865 298 P CB -0.122 31.175 31.700 -0.670 0.000 0.789 299 T N -0.850 113.718 114.554 0.024 0.000 2.665 299 T HA -0.231 4.119 4.350 0.000 0.000 0.268 299 T C 1.818 176.370 174.700 -0.247 0.000 1.035 299 T CA 1.940 63.993 62.100 -0.078 0.000 1.151 299 T CB -0.929 67.789 68.868 -0.250 0.000 0.862 299 T HN 0.101 nan 8.240 nan 0.000 0.438 300 A N -0.264 122.483 122.820 -0.123 0.000 1.897 300 A HA -0.021 4.299 4.320 0.000 0.000 0.215 300 A C 2.031 179.764 177.584 0.248 0.000 1.181 300 A CA 1.222 53.282 52.037 0.038 0.000 0.620 300 A CB -1.061 18.156 19.000 0.362 0.000 0.821 300 A HN 0.681 nan 8.150 nan 0.000 0.443 301 W N 0.780 122.176 121.300 0.160 0.000 2.335 301 W HA -0.164 4.496 4.660 0.000 0.000 0.311 301 W C 1.714 178.223 176.519 -0.015 0.000 1.213 301 W CA 2.004 59.474 57.345 0.208 0.000 1.274 301 W CB -0.250 29.233 29.460 0.039 0.000 1.148 301 W HN 0.248 nan 8.180 nan 0.000 0.498 302 L N 0.227 121.497 121.223 0.078 0.000 2.265 302 L HA -0.154 4.187 4.340 0.000 0.000 0.215 302 L C 2.512 179.278 176.870 -0.174 0.000 1.117 302 L CA 1.145 55.934 54.840 -0.085 0.000 0.782 302 L CB -0.713 41.230 42.059 -0.194 0.000 0.914 302 L HN -0.010 nan 8.230 nan 0.000 0.441 303 R N -0.829 119.560 120.500 -0.185 0.000 2.062 303 R HA -0.071 4.269 4.340 0.000 0.000 0.226 303 R C 2.331 178.476 176.300 -0.259 0.000 1.125 303 R CA 1.620 57.601 56.100 -0.199 0.000 0.966 303 R CB -0.525 29.650 30.300 -0.208 0.000 0.861 303 R HN 0.231 nan 8.270 nan 0.000 0.433 304 T N 1.196 115.528 114.554 -0.371 0.000 2.684 304 T HA -0.206 4.145 4.350 0.000 0.000 0.267 304 T C 1.944 176.381 174.700 -0.438 0.000 1.036 304 T CA 1.625 63.418 62.100 -0.511 0.000 1.148 304 T CB -0.321 68.052 68.868 -0.825 0.000 0.863 304 T HN 0.389 nan 8.240 nan 0.000 0.436 305 A N 1.487 123.988 122.820 -0.531 0.000 1.883 305 A HA 0.035 4.355 4.320 0.000 0.000 0.217 305 A C 2.657 180.174 177.584 -0.112 0.000 1.186 305 A CA 2.102 53.925 52.037 -0.357 0.000 0.624 305 A CB -1.201 17.527 19.000 -0.452 0.000 0.822 305 A HN 0.535 nan 8.150 nan 0.000 0.444 306 A N -0.362 122.376 122.820 -0.137 0.000 1.933 306 A HA -0.073 4.247 4.320 0.000 0.000 0.218 306 A C 2.113 179.622 177.584 -0.125 0.000 1.175 306 A CA 1.504 53.476 52.037 -0.109 0.000 0.628 306 A CB -0.590 18.353 19.000 -0.094 0.000 0.814 306 A HN 0.523 nan 8.150 nan 0.000 0.444 307 I N -0.323 120.170 120.570 -0.128 0.000 2.226 307 I HA -0.268 3.902 4.170 0.000 0.000 0.245 307 I C 2.936 179.050 176.117 -0.005 0.000 1.100 307 I CA 0.969 62.229 61.300 -0.067 0.000 1.374 307 I CB -0.314 37.642 38.000 -0.074 0.000 1.057 307 I HN 0.356 nan 8.210 nan 0.000 0.413 308 A N 0.875 123.652 122.820 -0.071 0.000 1.978 308 A HA -0.253 4.067 4.320 0.000 0.000 0.220 308 A C 2.413 179.903 177.584 -0.157 0.000 1.170 308 A CA 2.428 54.431 52.037 -0.057 0.000 0.636 308 A CB -1.207 17.777 19.000 -0.026 0.000 0.810 308 A HN 0.562 nan 8.150 nan 0.000 0.448 309 T N -3.255 111.121 114.554 -0.297 0.000 2.867 309 T HA -0.096 4.254 4.350 0.000 0.000 0.268 309 T C 1.924 176.504 174.700 -0.200 0.000 1.057 309 T CA 1.749 63.643 62.100 -0.343 0.000 1.136 309 T CB -0.531 68.139 68.868 -0.328 0.000 0.874 309 T HN 0.259 nan 8.240 nan 0.000 0.466 310 S N 0.427 116.021 115.700 -0.177 0.000 2.447 310 S HA 0.068 4.538 4.470 0.000 0.000 0.233 310 S C 0.903 175.318 174.600 -0.310 0.000 1.006 310 S CA 0.589 58.634 58.200 -0.258 0.000 0.957 310 S CB -0.380 62.608 63.200 -0.354 0.000 0.773 310 S HN 0.704 nan 8.310 nan 0.000 0.507 311 Y N 0.877 121.103 120.300 -0.124 0.000 2.481 311 Y HA 0.219 4.769 4.550 0.000 0.000 0.247 311 Y C 0.371 176.216 175.900 -0.092 0.000 1.151 311 Y CA -0.687 57.354 58.100 -0.098 0.000 1.238 311 Y CB 0.295 38.695 38.460 -0.101 0.000 1.179 311 Y HN 0.024 nan 8.280 nan 0.000 0.524 312 D N -0.069 120.337 120.400 0.010 0.000 2.911 312 D HA -0.154 4.487 4.640 0.000 0.000 0.227 312 D C -0.476 175.824 176.300 0.000 0.000 1.164 312 D CA 0.541 54.529 54.000 -0.020 0.000 0.782 312 D CB -1.248 39.550 40.800 -0.003 0.000 1.094 312 D HN 0.034 nan 8.370 nan 0.000 0.425 313 V N 0.289 120.205 119.914 0.003 0.000 2.617 313 V HA 0.235 4.355 4.120 0.000 0.000 0.298 313 V C 0.976 177.100 176.094 0.050 0.000 1.048 313 V CA -0.418 61.878 62.300 -0.007 0.000 0.964 313 V CB 2.065 33.856 31.823 -0.054 0.000 1.004 313 V HN -0.000 nan 8.190 nan 0.000 0.466 317 H N -0.051 119.129 119.070 0.184 0.000 3.128 317 H HA 0.252 4.808 4.556 0.000 0.000 0.336 317 H C -1.415 173.975 175.328 0.102 0.000 1.026 317 H CA -0.457 55.694 56.048 0.171 0.000 1.376 317 H CB 1.496 31.248 29.762 -0.016 0.000 1.882 317 H HN 0.639 nan 8.280 nan 0.000 0.479 318 H N 5.874 124.988 119.070 0.073 0.000 3.082 318 H HA 0.046 4.602 4.556 0.000 0.000 0.275 318 H C 0.433 175.839 175.328 0.130 0.000 1.032 318 H CA 1.346 57.446 56.048 0.087 0.000 1.477 318 H CB 0.383 30.178 29.762 0.056 0.000 1.520 318 H HN 0.935 nan 8.280 nan 0.000 0.521 319 E N 3.495 123.512 120.200 -0.306 0.000 3.500 319 E HA -0.333 4.017 4.350 0.000 0.000 0.337 319 E C -0.391 176.097 176.600 -0.187 0.000 1.533 319 E CA 1.004 57.194 56.400 -0.350 0.000 1.949 319 E CB -0.796 28.682 29.700 -0.369 0.000 1.853 319 E HN 0.696 nan 8.360 nan 0.000 0.459 320 E N -0.138 119.966 120.200 -0.160 0.000 2.228 320 E HA -0.178 4.172 4.350 0.000 0.000 0.213 320 E C -1.428 174.938 176.600 -0.392 0.000 1.282 320 E CA 1.143 57.429 56.400 -0.189 0.000 0.707 320 E CB -1.150 28.506 29.700 -0.073 0.000 1.150 320 E HN 0.503 nan 8.360 nan 0.000 0.362 321 P HA -0.256 nan 4.420 nan 0.000 0.216 321 P C 1.607 178.615 177.300 -0.486 0.000 1.150 321 P CA 1.519 64.168 63.100 -0.751 0.000 0.837 321 P CB 0.072 30.898 31.700 -1.458 0.000 0.786 322 Q N 0.070 119.683 119.800 -0.313 0.000 2.234 322 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 322 Q C 1.762 177.939 176.000 0.295 0.000 0.980 322 Q CA 1.688 57.516 55.803 0.041 0.000 0.869 322 Q CB -1.370 27.205 28.738 -0.272 0.000 0.912 322 Q HN 0.197 nan 8.270 nan 0.000 0.436 323 V N 1.188 121.082 119.914 -0.033 0.000 2.908 323 V HA -0.102 4.018 4.120 0.000 0.000 0.240 323 V C 2.645 178.605 176.094 -0.224 0.000 1.117 323 V CA 1.082 63.355 62.300 -0.044 0.000 1.133 323 V CB 0.066 31.799 31.823 -0.148 0.000 0.857 323 V HN 0.508 nan 8.190 nan 0.000 0.478 324 S N 1.903 117.268 115.700 -0.558 0.000 2.359 324 S HA -0.297 4.173 4.470 0.000 0.000 0.224 324 S C 2.208 176.588 174.600 -0.366 0.000 1.035 324 S CA 2.476 60.205 58.200 -0.786 0.000 1.018 324 S CB -1.192 61.480 63.200 -0.879 0.000 0.876 324 S HN 0.743 nan 8.310 nan 0.000 0.448 325 T N -0.454 113.981 114.554 -0.198 0.000 2.737 325 T HA -0.250 4.100 4.350 0.000 0.000 0.269 325 T C 1.840 176.506 174.700 -0.058 0.000 1.040 325 T CA 1.703 63.739 62.100 -0.106 0.000 1.142 325 T CB -1.117 67.736 68.868 -0.024 0.000 0.861 325 T HN 0.612 nan 8.240 nan 0.000 0.456 326 H N 0.883 119.995 119.070 0.070 0.000 2.363 326 H HA 0.199 4.755 4.556 0.000 0.000 0.301 326 H C 2.404 177.867 175.328 0.225 0.000 1.074 326 H CA 1.411 57.578 56.048 0.198 0.000 1.354 326 H CB -0.132 29.753 29.762 0.203 0.000 1.397 326 H HN 0.352 nan 8.280 nan 0.000 0.516 327 L N 0.330 121.602 121.223 0.081 0.000 1.994 327 L HA -0.187 4.153 4.340 0.000 0.000 0.208 327 L C 2.678 179.446 176.870 -0.170 0.000 1.071 327 L CA 0.897 55.564 54.840 -0.288 0.000 0.745 327 L CB -0.471 40.898 42.059 -1.151 0.000 0.892 327 L HN 0.164 nan 8.230 nan 0.000 0.431 328 L N -0.449 120.665 121.223 -0.182 0.000 2.046 328 L HA -0.190 4.150 4.340 0.000 0.000 0.208 328 L C 2.881 179.800 176.870 0.081 0.000 1.077 328 L CA 1.151 55.995 54.840 0.008 0.000 0.747 328 L CB -0.784 41.267 42.059 -0.013 0.000 0.896 328 L HN 0.247 nan 8.230 nan 0.000 0.432 329 A N 0.264 123.127 122.820 0.070 0.000 1.933 329 A HA -0.223 4.097 4.320 0.000 0.000 0.218 329 A C 2.505 180.243 177.584 0.257 0.000 1.175 329 A CA 2.022 54.121 52.037 0.103 0.000 0.628 329 A CB -0.694 18.289 19.000 -0.028 0.000 0.814 329 A HN 0.532 nan 8.150 nan 0.000 0.444 330 S N -1.103 114.794 115.700 0.329 0.000 2.481 330 S HA -0.017 4.453 4.470 0.000 0.000 0.231 330 S C 0.815 175.611 174.600 0.326 0.000 0.996 330 S CA 0.284 58.720 58.200 0.393 0.000 0.942 330 S CB -0.178 63.279 63.200 0.429 0.000 0.768 330 S HN 0.499 nan 8.310 nan 0.000 0.520 331 Q N 1.733 121.673 119.800 0.233 0.000 2.235 331 Q HA 0.348 4.688 4.340 0.000 0.000 0.250 331 Q C -1.898 174.060 176.000 -0.070 0.000 0.909 331 Q CA -2.448 53.422 55.803 0.112 0.000 0.910 331 Q CB 1.209 29.938 28.738 -0.016 0.000 1.223 331 Q HN 0.191 nan 8.270 nan 0.000 0.432 332 P HA -0.090 nan 4.420 nan 0.000 0.229 332 P C 0.380 177.429 177.300 -0.420 0.000 1.160 332 P CA 1.270 63.795 63.100 -0.958 0.000 0.777 332 P CB 0.344 31.693 31.700 -0.585 0.000 0.814 333 H N -1.926 116.994 119.070 -0.250 0.000 2.581 333 H HA 0.407 4.963 4.556 0.000 0.000 0.275 333 H C 0.669 175.986 175.328 -0.018 0.000 1.126 333 H CA -0.556 55.421 56.048 -0.117 0.000 1.097 333 H CB -0.778 28.928 29.762 -0.094 0.000 1.626 333 H HN -0.120 nan 8.280 nan 0.000 0.565 334 G N 1.003 109.685 108.800 -0.197 0.000 2.594 334 G HA2 0.271 4.231 3.960 0.000 0.000 0.243 334 G HA3 0.271 4.231 3.960 0.000 0.000 0.243 334 G C 0.740 175.661 174.900 0.035 0.000 1.229 334 G CA 0.610 45.668 45.100 -0.069 0.000 0.843 334 G HN 0.482 nan 8.290 nan 0.000 0.578 335 T N -1.389 113.218 114.554 0.088 0.000 3.463 335 T HA 0.437 4.787 4.350 0.000 0.000 0.203 335 T C 0.627 175.403 174.700 0.126 0.000 0.955 335 T CA -0.077 62.110 62.100 0.145 0.000 1.230 335 T CB 0.049 69.072 68.868 0.258 0.000 1.392 335 T HN 0.353 nan 8.240 nan 0.000 0.361 336 I N 1.347 122.019 120.570 0.169 0.000 2.730 336 I HA 0.703 4.873 4.170 0.000 0.000 0.298 336 I C -0.614 175.511 176.117 0.015 0.000 1.089 336 I CA -1.667 59.669 61.300 0.060 0.000 1.041 336 I CB 2.254 40.256 38.000 0.004 0.000 1.235 336 I HN 0.624 nan 8.210 nan 0.000 0.423 337 A N 4.112 126.877 122.820 -0.092 0.000 2.303 337 A HA 0.734 5.054 4.320 0.000 0.000 0.317 337 A C -0.563 176.871 177.584 -0.251 0.000 1.149 337 A CA -0.379 51.550 52.037 -0.182 0.000 0.822 337 A CB 0.671 19.532 19.000 -0.232 0.000 1.131 337 A HN 0.784 nan 8.150 nan 0.000 0.493 338 E N 0.175 120.174 120.200 -0.334 0.000 2.272 338 E HA 0.604 4.954 4.350 0.000 0.000 0.269 338 E C -0.620 175.610 176.600 -0.616 0.000 0.877 338 E CA -0.846 55.301 56.400 -0.421 0.000 0.755 338 E CB 1.404 30.887 29.700 -0.362 0.000 1.192 338 E HN 0.889 nan 8.360 nan 0.000 0.422 339 C N 0.288 119.213 119.300 -0.625 0.000 3.307 339 C HA 0.808 5.268 4.460 0.000 0.000 0.350 339 C C -0.707 173.963 174.990 -0.533 0.000 1.549 339 C CA -0.774 57.833 59.018 -0.684 0.000 1.396 339 C CB 0.076 27.377 27.740 -0.732 0.000 1.970 339 C HN 0.765 nan 8.230 nan 0.000 0.441 340 F N -0.598 119.391 119.950 0.065 0.000 2.611 340 F HA 0.512 5.039 4.527 0.000 0.000 0.374 340 F C 0.771 176.840 175.800 0.449 0.000 1.110 340 F CA -0.485 57.642 58.000 0.212 0.000 1.090 340 F CB 0.267 39.399 39.000 0.220 0.000 1.388 340 F HN 0.787 nan 8.300 nan 0.000 0.501 341 H N 2.146 121.564 119.070 0.580 0.000 2.548 341 H HA 0.217 4.773 4.556 0.000 0.000 0.331 341 H C -2.081 173.390 175.328 0.239 0.000 1.093 341 H CA -2.128 54.178 56.048 0.430 0.000 1.367 341 H CB 1.710 31.727 29.762 0.424 0.000 1.455 341 H HN 0.129 nan 8.280 nan 0.000 0.519 342 P HA -0.225 nan 4.420 nan 0.000 0.219 342 P C 1.050 178.405 177.300 0.093 0.000 1.153 342 P CA 1.573 64.437 63.100 -0.392 0.000 0.865 342 P CB 0.408 31.555 31.700 -0.921 0.000 0.788 343 D N -1.531 119.114 120.400 0.407 0.000 2.078 343 D HA -0.152 4.488 4.640 0.000 0.000 0.193 343 D C 2.082 178.444 176.300 0.105 0.000 0.990 343 D CA 1.144 55.261 54.000 0.196 0.000 0.827 343 D CB -0.367 40.471 40.800 0.065 0.000 0.975 343 D HN -0.036 nan 8.370 nan 0.000 0.451 344 R N 1.222 121.820 120.500 0.163 0.000 2.097 344 R HA -0.125 4.215 4.340 0.000 0.000 0.236 344 R C -0.094 176.159 176.300 -0.078 0.000 1.135 344 R CA 1.493 57.599 56.100 0.011 0.000 0.934 344 R CB -0.449 29.942 30.300 0.152 0.000 0.846 344 R HN 0.050 nan 8.270 nan 0.000 0.431 345 D N -1.817 118.656 120.400 0.121 0.000 2.481 345 D HA 0.294 4.934 4.640 0.000 0.000 0.246 345 D C -2.205 174.264 176.300 0.282 0.000 1.109 345 D CA -2.402 51.666 54.000 0.112 0.000 0.845 345 D CB 2.013 43.005 40.800 0.320 0.000 1.160 345 D HN -0.059 nan 8.370 nan 0.000 0.534 346 P HA 0.066 nan 4.420 nan 0.000 0.226 346 P C 1.099 178.610 177.300 0.352 0.000 1.161 346 P CA 0.197 63.444 63.100 0.244 0.000 0.804 346 P CB 0.224 32.074 31.700 0.249 0.000 0.829 347 F N -0.955 119.083 119.950 0.146 0.000 2.075 347 F HA -0.133 4.394 4.527 0.000 0.000 0.297 347 F C 2.433 178.217 175.800 -0.027 0.000 1.113 347 F CA 0.199 58.198 58.000 -0.003 0.000 1.218 347 F CB -1.971 37.015 39.000 -0.025 0.000 0.984 347 F HN 0.066 nan 8.300 nan 0.000 0.472 348 W N -0.074 121.296 121.300 0.117 0.000 2.321 348 W HA -0.271 4.389 4.660 0.000 0.000 0.306 348 W C 1.749 178.052 176.519 -0.361 0.000 1.217 348 W CA 1.742 58.975 57.345 -0.187 0.000 1.257 348 W CB -0.765 28.456 29.460 -0.398 0.000 1.145 348 W HN 0.124 nan 8.180 nan 0.000 0.509 349 W N 0.677 121.902 121.300 -0.125 0.000 2.905 349 W HA 0.066 4.726 4.660 0.000 0.000 0.251 349 W C 0.727 177.042 176.519 -0.340 0.000 1.305 349 W CA 0.099 57.274 57.345 -0.283 0.000 1.465 349 W CB -0.436 28.965 29.460 -0.099 0.000 1.122 349 W HN -0.289 nan 8.180 nan 0.000 0.659 353 T N -0.851 113.623 114.554 -0.134 0.000 3.040 353 T HA 0.134 4.484 4.350 0.000 0.000 0.250 353 T C 0.831 175.501 174.700 -0.051 0.000 1.058 353 T CA 0.438 62.487 62.100 -0.085 0.000 0.988 353 T CB 0.059 68.915 68.868 -0.021 0.000 0.993 353 T HN 0.645 nan 8.240 nan 0.000 0.519 354 N N 0.363 119.048 118.700 -0.025 0.000 2.236 354 N HA 0.161 4.901 4.740 0.000 0.000 0.196 354 N C -0.041 175.498 175.510 0.049 0.000 1.114 354 N CA -0.463 52.631 53.050 0.073 0.000 0.859 354 N CB 0.247 38.877 38.487 0.238 0.000 0.982 354 N HN 0.247 nan 8.380 nan 0.000 0.493 355 R N 2.416 122.798 120.500 -0.197 0.000 2.486 355 R HA -0.021 4.319 4.340 0.000 0.000 0.304 355 R C -2.250 174.004 176.300 -0.075 0.000 0.913 355 R CA -0.538 55.373 56.100 -0.314 0.000 1.124 355 R CB 0.108 30.019 30.300 -0.648 0.000 0.891 355 R HN 0.221 nan 8.270 nan 0.000 0.410 356 P HA 0.014 nan 4.420 nan 0.000 0.271 356 P C -0.818 176.503 177.300 0.036 0.000 1.226 356 P CA -0.134 63.007 63.100 0.067 0.000 0.765 356 P CB 0.738 32.504 31.700 0.110 0.000 0.835 357 K N 2.504 122.923 120.400 0.032 0.000 2.336 357 K HA 0.183 4.503 4.320 0.000 0.000 0.262 357 K C 0.469 177.101 176.600 0.052 0.000 0.992 357 K CA -0.436 55.877 56.287 0.043 0.000 0.927 357 K CB 0.004 32.529 32.500 0.040 0.000 0.956 357 K HN 0.440 nan 8.250 nan 0.000 0.495 358 L N 2.748 124.016 121.223 0.075 0.000 2.319 358 L HA 0.153 4.494 4.340 0.000 0.000 0.280 358 L C 0.209 177.111 176.870 0.053 0.000 1.099 358 L CA 0.239 55.121 54.840 0.071 0.000 0.828 358 L CB -0.019 42.106 42.059 0.110 0.000 1.150 358 L HN 0.439 nan 8.230 nan 0.000 0.442 359 N N 4.956 123.676 118.700 0.033 0.000 2.696 359 N HA 0.149 4.889 4.740 0.000 0.000 0.246 359 N C -0.395 175.127 175.510 0.021 0.000 1.057 359 N CA -0.231 52.834 53.050 0.024 0.000 0.867 359 N CB 0.762 39.255 38.487 0.010 0.000 1.141 359 N HN 0.408 nan 8.380 nan 0.000 0.517 360 N N 1.385 120.105 118.700 0.033 0.000 2.756 360 N HA -0.194 4.546 4.740 0.000 0.000 0.248 360 N C 0.989 176.517 175.510 0.029 0.000 1.062 360 N CA 1.295 54.365 53.050 0.034 0.000 0.696 360 N CB -1.212 37.288 38.487 0.021 0.000 0.946 360 N HN 0.910 nan 8.380 nan 0.000 0.548 361 G N -1.993 106.830 108.800 0.038 0.000 2.234 361 G HA2 -0.351 3.610 3.960 0.000 0.000 0.260 361 G HA3 -0.351 3.610 3.960 0.000 0.000 0.260 361 G C 0.254 175.146 174.900 -0.014 0.000 0.987 361 G CA 1.452 46.560 45.100 0.015 0.000 0.625 361 G HN 1.266 nan 8.290 nan 0.000 0.532 362 T N -1.321 113.226 114.554 -0.011 0.000 2.929 362 T HA 0.742 5.092 4.350 0.000 0.000 0.284 362 T C -0.372 174.314 174.700 -0.024 0.000 1.014 362 T CA -0.671 61.411 62.100 -0.030 0.000 1.051 362 T CB 2.413 71.258 68.868 -0.037 0.000 1.028 362 T HN 0.905 nan 8.240 nan 0.000 0.485 363 L N 2.229 123.426 121.223 -0.043 0.000 2.322 363 L HA 0.635 4.975 4.340 0.000 0.000 0.281 363 L C -0.274 176.551 176.870 -0.075 0.000 1.014 363 L CA -0.076 54.744 54.840 -0.033 0.000 0.815 363 L CB 1.987 44.030 42.059 -0.028 0.000 1.247 363 L HN 0.967 nan 8.230 nan 0.000 0.421 364 T N 5.660 120.174 114.554 -0.066 0.000 2.786 364 T HA 0.513 4.863 4.350 0.000 0.000 0.283 364 T C -0.454 174.170 174.700 -0.126 0.000 0.992 364 T CA -0.543 61.478 62.100 -0.131 0.000 0.954 364 T CB 0.970 69.776 68.868 -0.103 0.000 0.934 364 T HN 0.234 nan 8.240 nan 0.000 0.440 365 L N 3.470 124.527 121.223 -0.277 0.000 2.350 365 L HA 0.448 4.788 4.340 0.000 0.000 0.275 365 L C 1.363 178.155 176.870 -0.131 0.000 1.099 365 L CA -0.209 54.484 54.840 -0.245 0.000 0.808 365 L CB 1.086 42.804 42.059 -0.568 0.000 1.149 365 L HN 0.840 nan 8.230 nan 0.000 0.442 366 S N 1.341 117.073 115.700 0.054 0.000 2.632 366 S HA 0.199 4.669 4.470 0.000 0.000 0.267 366 S C 0.237 175.026 174.600 0.314 0.000 1.193 366 S CA -0.498 57.778 58.200 0.126 0.000 1.003 366 S CB 0.670 63.923 63.200 0.089 0.000 1.073 366 S HN 0.589 nan 8.310 nan 0.000 0.553 367 D N -0.543 119.987 120.400 0.217 0.000 2.424 367 D HA 0.216 4.856 4.640 0.000 0.000 0.220 367 D C -0.176 176.147 176.300 0.039 0.000 1.150 367 D CA -0.229 53.879 54.000 0.180 0.000 0.831 367 D CB 0.079 40.949 40.800 0.117 0.000 0.981 367 D HN 0.272 nan 8.370 nan 0.000 0.500 368 R N 1.892 122.413 120.500 0.034 0.000 2.480 368 R HA 0.081 4.421 4.340 0.000 0.000 0.303 368 R C -2.300 173.935 176.300 -0.108 0.000 0.985 368 R CA -1.222 54.854 56.100 -0.039 0.000 1.051 368 R CB -0.103 30.164 30.300 -0.056 0.000 0.935 368 R HN 0.006 nan 8.270 nan 0.000 0.410 369 P HA -0.151 nan 4.420 nan 0.000 0.264 369 P C -0.033 177.133 177.300 -0.223 0.000 1.173 369 P CA 0.823 63.828 63.100 -0.158 0.000 0.761 369 P CB 0.385 32.019 31.700 -0.110 0.000 0.794 370 G N 3.800 112.435 108.800 -0.274 0.000 2.491 370 G HA2 -0.123 3.837 3.960 0.000 0.000 0.246 370 G HA3 -0.123 3.837 3.960 0.000 0.000 0.246 370 G C 0.161 174.800 174.900 -0.435 0.000 0.174 370 G CA -0.022 44.870 45.100 -0.347 0.000 1.114 370 G HN 0.724 nan 8.290 nan 0.000 0.515 371 L N 0.769 121.568 121.223 -0.707 0.000 7.855 371 L HA -0.078 4.262 4.340 0.000 0.000 0.097 371 L C 1.243 177.693 176.870 -0.700 0.000 1.202 371 L CA 2.686 56.952 54.840 -0.955 0.000 1.379 371 L CB -0.957 40.721 42.059 -0.635 0.000 2.900 371 L HN 2.307 nan 8.230 nan 0.000 1.196 372 G N -1.119 107.184 108.800 -0.828 0.000 4.726 372 G HA2 0.100 4.060 3.960 0.000 0.000 0.222 372 G HA3 0.100 4.060 3.960 0.000 0.000 0.222 372 G C -0.698 174.021 174.900 -0.302 0.000 0.744 372 G CA 0.056 44.867 45.100 -0.481 0.000 1.166 372 G HN 0.463 nan 8.290 nan 0.000 0.755 373 W N 1.046 122.361 121.300 0.025 0.000 2.251 373 W HA 0.579 5.239 4.660 0.000 0.000 0.329 373 W C -0.447 176.075 176.519 0.005 0.000 1.234 373 W CA -0.880 56.471 57.345 0.010 0.000 1.228 373 W CB 1.054 30.520 29.460 0.011 0.000 1.135 373 W HN -0.085 nan 8.180 nan 0.000 0.576 374 D N 2.819 123.372 120.400 0.255 0.000 2.443 374 D HA 0.242 4.882 4.640 0.000 0.000 0.221 374 D C -0.107 176.216 176.300 0.038 0.000 1.097 374 D CA -0.207 53.880 54.000 0.146 0.000 0.865 374 D CB 0.720 41.593 40.800 0.123 0.000 1.034 374 D HN 0.083 nan 8.370 nan 0.000 0.511 375 L N 2.310 123.474 121.223 -0.098 0.000 2.455 375 L HA 0.084 4.424 4.340 0.000 0.000 0.272 375 L C 1.159 177.761 176.870 -0.447 0.000 1.174 375 L CA 0.034 54.617 54.840 -0.428 0.000 0.869 375 L CB 0.371 41.872 42.059 -0.930 0.000 1.130 375 L HN 0.271 nan 8.230 nan 0.000 0.474 376 N N 3.374 121.890 118.700 -0.307 0.000 2.719 376 N HA 0.018 4.758 4.740 0.000 0.000 0.243 376 N C 0.612 176.064 175.510 -0.097 0.000 1.104 376 N CA -0.530 52.455 53.050 -0.110 0.000 0.981 376 N CB 0.358 38.808 38.487 -0.062 0.000 1.290 376 N HN 0.628 nan 8.380 nan 0.000 0.513 377 W N 1.692 123.028 121.300 0.060 0.000 2.747 377 W HA -0.087 4.573 4.660 0.000 0.000 0.244 377 W C 0.746 177.268 176.519 0.006 0.000 1.270 377 W CA 0.322 57.688 57.345 0.035 0.000 1.333 377 W CB -0.027 29.455 29.460 0.036 0.000 1.139 377 W HN 0.672 nan 8.180 nan 0.000 0.662 378 D N -1.148 119.357 120.400 0.174 0.000 2.149 378 D HA -0.157 4.483 4.640 0.000 0.000 0.206 378 D C 1.880 178.218 176.300 0.064 0.000 0.967 378 D CA 1.055 55.123 54.000 0.114 0.000 0.848 378 D CB -0.331 40.535 40.800 0.109 0.000 0.998 378 D HN -0.032 nan 8.370 nan 0.000 0.474 379 Y N 0.836 121.091 120.300 -0.075 0.000 2.089 379 Y HA -0.174 4.376 4.550 0.000 0.000 0.282 379 Y C 1.931 177.671 175.900 -0.266 0.000 1.139 379 Y CA 1.218 59.240 58.100 -0.129 0.000 1.123 379 Y CB -0.537 37.849 38.460 -0.124 0.000 0.980 379 Y HN -0.068 nan 8.280 nan 0.000 0.493 380 I N 0.462 120.855 120.570 -0.294 0.000 2.091 380 I HA -0.370 3.800 4.170 0.000 0.000 0.240 380 I C 1.508 177.232 176.117 -0.654 0.000 1.046 380 I CA 1.690 62.545 61.300 -0.741 0.000 1.306 380 I CB -0.871 36.923 38.000 -0.342 0.000 1.018 380 I HN 0.227 nan 8.210 nan 0.000 0.404 381 D N 0.000 120.233 120.400 -0.278 0.000 6.856 381 D HA 0.000 4.640 4.640 0.000 0.000 0.175 381 D CA 0.000 53.889 54.000 -0.185 0.000 0.868 381 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 381 D HN 0.000 nan 8.370 nan 0.000 0.683